# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_General
_audit_creation_date             2013-11-26
_audit_creation_method           'by CrystalStructure 4.0'

#==============================================================================
# SUBMISSION DETAILS 

_publ_contact_author_name        ' Takayuki Ishida '
_publ_contact_author_address     
;
Department of Engineering Science, The University of 
Electro-Communications, Chofu, Tokyo 182-8585, Japan
;

_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_requested_journal          ' Dalton Trans. '

_publ_author_name                
;
Rina Murakami
Takeshi Nakamura
Takayuki Ishida
;

_publ_section_references         
;
    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    D. Siliqi, R. Spagna (2007) 
    SIR2008

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Larson, A. C. (1970), Crystallographic Computing, 291-294.
    ed F. R. Ahmed, Munksgaard, Copenhagen.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.
;

#==============================================================================

data_[Gd(hfac)3(TEMPO)2]

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H39 F18 Gd N2 O8'
_chemical_formula_moiety         'C33 H39 F18 Gd N2 O8'
_chemical_formula_weight         1090.90
_chemical_melting_point          423

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.992(3)
_cell_length_b                   16.147(3)
_cell_length_c                   22.318(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.041(10)
_cell_angle_gamma                90.0000
_cell_volume                     4320.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43985
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.55
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2164.00
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.640

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            62172
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             9791
_reflns_number_gt                8087
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.0574
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     627
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0005Fo² + 3.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.660
_refine_diff_density_min         -2.430
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       366(32)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Gd Gd -0.165 3.904
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.749990(10) 0.210570(10) 0.339840(10) 0.01940(7) Uani 1.0 4 d . . .
F1 F 0.3665(3) 0.07414(19) 0.37924(16) 0.0681(11) Uani 1.0 4 d . . .
F2 F 0.4050(4) 0.0874(3) 0.4714(2) 0.1203(19) Uani 1.0 4 d . . .
F3 F 0.4759(6) -0.0025(3) 0.4258(3) 0.159(3) Uani 1.0 4 d . . .
F4 F 0.4408(3) 0.4019(3) 0.41639(15) 0.0833(13) Uani 1.0 4 d . . .
F5 F 0.4579(3) 0.35893(17) 0.50683(12) 0.0503(9) Uani 1.0 4 d . . .
F6 F 0.5837(3) 0.43258(16) 0.46693(15) 0.0595(10) Uani 1.0 4 d . . .
F7 F 0.8144(3) -0.08959(19) 0.31775(16) 0.0733(12) Uani 1.0 4 d . . .
F8 F 0.7578(3) -0.12508(17) 0.40430(15) 0.0665(11) Uani 1.0 4 d . . .
F9 F 0.9207(3) -0.0821(2) 0.39243(17) 0.0768(13) Uani 1.0 4 d . . .
F10 F 0.6998(4) 0.1666(3) 0.5711(3) 0.1248(19) Uani 1.0 4 d . . .
F11 F 0.7992(4) 0.0708(3) 0.5661(3) 0.151(3) Uani 1.0 4 d . . .
F12 F 0.8716(3) 0.1862(2) 0.55851(13) 0.0668(11) Uani 1.0 4 d . . .
F13 F 1.0777(3) 0.1510(2) 0.21393(16) 0.0756(12) Uani 1.0 4 d . . .
F14 F 1.0506(2) 0.23467(16) 0.14262(12) 0.0438(8) Uani 1.0 4 d . . .
F15 F 0.9458(3) 0.12969(19) 0.14960(17) 0.0853(13) Uani 1.0 4 d . . .
F16 F 0.8950(5) 0.48366(19) 0.1997(3) 0.142(2) Uani 1.0 4 d . . .
F17 F 0.7166(4) 0.4699(2) 0.20941(17) 0.1004(16) Uani 1.0 4 d . . .
F18 F 0.8206(3) 0.49851(16) 0.28500(17) 0.0726(12) Uani 1.0 4 d . . .
O1 O 0.6326(3) 0.19845(17) 0.25639(14) 0.0322(9) Uani 1.0 4 d . . .
O2 O 0.9248(3) 0.26590(18) 0.36801(13) 0.0302(9) Uani 1.0 4 d . . .
O3 O 0.5874(2) 0.13695(16) 0.37125(13) 0.0260(8) Uani 1.0 4 d . . .
O4 O 0.6345(3) 0.30436(16) 0.39223(13) 0.0277(9) Uani 1.0 4 d . . .
O5 O 0.7978(3) 0.06928(16) 0.34852(14) 0.0317(9) Uani 1.0 4 d . . .
O6 O 0.7789(3) 0.18265(17) 0.44402(13) 0.0279(9) Uani 1.0 4 d . . .
O7 O 0.8707(2) 0.18565(15) 0.25851(13) 0.0241(8) Uani 1.0 4 d . . .
O8 O 0.7669(3) 0.33848(15) 0.28899(13) 0.0258(8) Uani 1.0 4 d . . .
N1 N 0.5438(3) 0.1746(3) 0.22805(16) 0.0315(11) Uani 1.0 4 d . . .
N2 N 0.9976(3) 0.2788(2) 0.41019(17) 0.0310(11) Uani 1.0 4 d . . .
C1 C 0.5561(4) 0.0983(4) 0.1904(3) 0.0477(16) Uani 1.0 4 d . . .
C2 C 0.6175(5) 0.0336(3) 0.2281(3) 0.066(2) Uani 1.0 4 d . . .
C3 C 0.6268(5) 0.1208(4) 0.1361(3) 0.065(2) Uani 1.0 4 d . . .
C4 C 0.4391(4) 0.0682(4) 0.1719(3) 0.065(2) Uani 1.0 4 d . . .
C5 C 0.3607(4) 0.1357(4) 0.1508(3) 0.0630(19) Uani 1.0 4 d . . .
C6 C 0.3469(4) 0.1983(3) 0.1999(3) 0.0429(15) Uani 1.0 4 d . . .
C7 C 0.4562(4) 0.2401(3) 0.2192(2) 0.0351(13) Uani 1.0 4 d . . .
C8 C 0.4421(4) 0.2839(3) 0.2781(3) 0.0426(16) Uani 1.0 4 d . . .
C9 C 0.4955(5) 0.3018(4) 0.1719(3) 0.0581(19) Uani 1.0 4 d . . .
C10 C 1.0966(4) 0.2223(4) 0.4108(3) 0.0424(15) Uani 1.0 4 d . . .
C11 C 1.0539(4) 0.1340(4) 0.4006(3) 0.0549(18) Uani 1.0 4 d . . .
C12 C 1.1733(5) 0.2461(5) 0.3595(3) 0.074(2) Uani 1.0 4 d . . .
C13 C 1.1539(5) 0.2284(4) 0.4719(3) 0.0568(18) Uani 1.0 4 d . . .
C14 C 1.1733(5) 0.3161(4) 0.4932(3) 0.066(2) Uani 1.0 4 d . . .
C15 C 1.0625(5) 0.3589(4) 0.4976(3) 0.0535(17) Uani 1.0 4 d . . .
C16 C 0.9964(4) 0.3634(3) 0.4381(3) 0.0417(15) Uani 1.0 4 d . . .
C17 C 0.8767(5) 0.3859(3) 0.4497(3) 0.0548(18) Uani 1.0 4 d . . .
C18 C 1.0461(6) 0.4257(4) 0.3942(3) 0.078(3) Uani 1.0 4 d . . .
C19 C 0.4455(4) 0.0685(4) 0.4203(3) 0.0468(17) Uani 1.0 4 d . . .
C20 C 0.5173(5) 0.1492(4) 0.4111(4) 0.031(2) Uani 0.650(5) 4 d . . .
C21 C 0.4960(6) 0.2222(4) 0.4425(3) 0.0274(19) Uani 0.650(5) 4 d . . .
C22 C 0.5499(7) 0.2948(4) 0.4275(4) 0.028(2) Uani 0.650(5) 4 d . . .
C23 C 0.5133(4) 0.3719(3) 0.4568(2) 0.0354(14) Uani 1.0 4 d . . .
C24 C 0.8184(4) -0.0711(3) 0.3750(3) 0.0411(16) Uani 1.0 4 d . . .
C25 C 0.8020(5) 0.0239(4) 0.3959(3) 0.0257(18) Uani 0.650(5) 4 d . . .
C26 C 0.7931(5) 0.0406(4) 0.4568(3) 0.0285(19) Uani 0.650(5) 4 d . . .
C27 C 0.7845(5) 0.1221(4) 0.4767(3) 0.0245(18) Uani 0.650(5) 4 d . . .
C28 C 0.7827(4) 0.1420(3) 0.5432(2) 0.0351(14) Uani 1.0 4 d . . .
C29 C 0.9979(4) 0.1864(3) 0.1810(3) 0.0341(14) Uani 1.0 4 d . . .
C30 C 0.9162(4) 0.2318(3) 0.22160(19) 0.0240(11) Uani 1.0 4 d . . .
C31 C 0.9033(4) 0.3167(3) 0.2138(2) 0.0303(13) Uani 1.0 4 d . . .
C32 C 0.8298(4) 0.3617(3) 0.2480(2) 0.0304(13) Uani 1.0 4 d . . .
C33 C 0.8162(6) 0.4553(4) 0.2346(3) 0.064(2) Uani 1.0 4 d . . .
C34 C 0.5685(9) 0.0702(7) 0.3901(5) 0.017(3) Uiso 0.350(5) 4 d . . .
C35 C 0.6416(9) -0.0003(7) 0.3926(5) 0.025(3) Uiso 0.350(5) 4 d . . .
C36 C 0.7434(10) 0.0033(7) 0.3665(6) 0.022(3) Uiso 0.350(5) 4 d . . .
C37 C 0.7308(10) 0.1927(7) 0.4859(6) 0.021(3) Uiso 0.350(5) 4 d . . .
C38 C 0.6445(9) 0.2489(7) 0.4930(6) 0.024(3) Uiso 0.350(5) 4 d . . .
C39 C 0.6088(13) 0.2991(8) 0.4450(7) 0.026(4) Uiso 0.350(5) 4 d . . .
H1 H 0.5752 0.0213 0.2631 0.0786 Uiso 1.0 4 calc R . .
H2 H 0.6266 -0.0160 0.2050 0.0785 Uiso 1.0 4 calc R . .
H3 H 0.6895 0.0545 0.2400 0.0786 Uiso 1.0 4 calc R . .
H4 H 0.6987 0.1401 0.1496 0.0778 Uiso 1.0 4 calc R . .
H5 H 0.6358 0.0728 0.1113 0.0778 Uiso 1.0 4 calc R . .
H6 H 0.5901 0.1637 0.1133 0.0778 Uiso 1.0 4 calc R . .
H7 H 0.4455 0.0286 0.1395 0.0776 Uiso 1.0 4 calc R . .
H8 H 0.4052 0.0415 0.2060 0.0776 Uiso 1.0 4 calc R . .
H9 H 0.3910 0.1628 0.1159 0.0755 Uiso 1.0 4 calc R . .
H10 H 0.2886 0.1119 0.1404 0.0755 Uiso 1.0 4 calc R . .
H11 H 0.2948 0.2400 0.1855 0.0514 Uiso 1.0 4 calc R . .
H12 H 0.3157 0.1699 0.2341 0.0514 Uiso 1.0 4 calc R . .
H13 H 0.5116 0.3086 0.2904 0.0511 Uiso 1.0 4 calc R . .
H14 H 0.3863 0.3263 0.2737 0.0511 Uiso 1.0 4 calc R . .
H15 H 0.4192 0.2448 0.3079 0.0511 Uiso 1.0 4 calc R . .
H16 H 0.5073 0.2733 0.1349 0.0695 Uiso 1.0 4 calc R . .
H17 H 0.4399 0.3439 0.1660 0.0697 Uiso 1.0 4 calc R . .
H18 H 0.5641 0.3269 0.1854 0.0696 Uiso 1.0 4 calc R . .
H19 H 1.0152 0.1310 0.3626 0.0660 Uiso 1.0 4 calc R . .
H20 H 1.1157 0.0963 0.4007 0.0659 Uiso 1.0 4 calc R . .
H21 H 1.0039 0.1192 0.4319 0.0659 Uiso 1.0 4 calc R . .
H22 H 1.1976 0.3023 0.3646 0.0887 Uiso 1.0 4 calc R . .
H23 H 1.2369 0.2100 0.3596 0.0886 Uiso 1.0 4 calc R . .
H24 H 1.1334 0.2408 0.3220 0.0885 Uiso 1.0 4 calc R . .
H25 H 1.1081 0.2006 0.5010 0.0679 Uiso 1.0 4 calc R . .
H26 H 1.2258 0.2011 0.4699 0.0680 Uiso 1.0 4 calc R . .
H27 H 1.2100 0.3154 0.5323 0.0791 Uiso 1.0 4 calc R . .
H28 H 1.2196 0.3453 0.4650 0.0790 Uiso 1.0 4 calc R . .
H29 H 1.0191 0.3289 0.5267 0.0639 Uiso 1.0 4 calc R . .
H30 H 1.0767 0.4146 0.5120 0.0641 Uiso 1.0 4 calc R . .
H31 H 0.8449 0.3460 0.4763 0.0656 Uiso 1.0 4 calc R . .
H32 H 0.8736 0.4399 0.4676 0.0656 Uiso 1.0 4 calc R . .
H33 H 0.8351 0.3862 0.4125 0.0657 Uiso 1.0 4 calc R . .
H34 H 1.0024 0.4260 0.3577 0.0935 Uiso 1.0 4 calc R . .
H35 H 1.0457 0.4800 0.4117 0.0935 Uiso 1.0 4 calc R . .
H36 H 1.1214 0.4101 0.3856 0.0934 Uiso 1.0 4 calc R . .
H37 H 0.4453 0.2220 0.4736 0.0330 Uiso 0.65 4 calc R . .
H38 H 0.7928 -0.0028 0.4842 0.0343 Uiso 0.65 4 calc R . .
H39 H 0.9450 0.3438 0.1850 0.0365 Uiso 1.0 4 calc R . .
H40 H 0.6194 -0.0484 0.4120 0.0296 Uiso 0.35 4 calc R . .
H41 H 0.6101 0.2534 0.5299 0.0285 Uiso 0.35 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied to the hfac configuration. 
Atoms with minor population were treated isotropically. 
A trifluoromethyl rotational disorder still remained.      
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Gd1 O1 2.322(3) yes . .
Gd1 O2 2.354(3) yes . .
Gd1 O3 2.399(3) yes . .
Gd1 O4 2.374(3) yes . .
Gd1 O5 2.360(3) yes . .
Gd1 O6 2.387(3) yes . .
Gd1 O7 2.376(3) yes . .
Gd1 O8 2.367(3) yes . .
F1 C19 1.309(6) yes . .
F2 C19 1.284(8) yes . .
F3 C19 1.208(8) yes . .
F4 C23 1.332(6) yes . .
F5 C23 1.326(6) yes . .
F6 C23 1.311(6) yes . .
F7 C24 1.312(7) yes . .
F8 C24 1.317(6) yes . .
F9 C24 1.292(6) yes . .
F10 C28 1.248(7) yes . .
F11 C28 1.271(7) yes . .
F12 C28 1.323(6) yes . .
F13 C29 1.326(6) yes . .
F14 C29 1.326(6) yes . .
F15 C29 1.305(6) yes . .
F16 C33 1.318(9) yes . .
F17 C33 1.332(8) yes . .
F18 C33 1.323(8) yes . .
O1 N1 1.288(5) yes . .
O2 N2 1.289(5) yes . .
O3 C20 1.251(8) yes . .
O3 C34 1.180(11) yes . .
O4 C22 1.306(8) yes . .
O4 C39 1.225(15) yes . .
O5 C25 1.287(8) yes . .
O5 C36 1.316(12) yes . .
O6 C27 1.221(7) yes . .
O6 C37 1.119(13) yes . .
O7 C30 1.245(5) yes . .
O8 C32 1.254(6) yes . .
N1 C1 1.500(7) yes . .
N1 C7 1.502(6) yes . .
N2 C10 1.497(6) yes . .
N2 C16 1.502(6) yes . .
C1 C2 1.524(8) yes . .
C1 C3 1.535(8) yes . .
C1 C4 1.535(7) yes . .
C4 C5 1.510(8) yes . .
C5 C6 1.503(8) yes . .
C6 C7 1.529(7) yes . .
C7 C8 1.506(7) yes . .
C7 C9 1.531(8) yes . .
C10 C11 1.531(8) yes . .
C10 C12 1.531(8) yes . .
C10 C13 1.519(8) yes . .
C13 C14 1.509(9) yes . .
C14 C15 1.503(8) yes . .
C15 C16 1.534(8) yes . .
C16 C17 1.507(7) yes . .
C16 C18 1.532(8) yes . .
C19 C20 1.577(9) yes . .
C19 C34 1.633(12) yes . .
C20 C21 1.397(10) yes . .
C20 C34 1.494(13) yes . .
C21 C22 1.383(9) yes . .
C22 C23 1.475(8) yes . .
C23 C39 1.666(15) yes . .
C24 C25 1.616(8) yes . .
C24 C36 1.510(13) yes . .
C25 C26 1.391(10) yes . .
C25 C36 1.009(14) yes . .
C26 C27 1.394(9) yes . .
C27 C28 1.518(8) yes . .
C27 C37 1.327(13) yes . .
C28 C37 1.631(13) yes . .
C29 C30 1.533(7) yes . .
C30 C31 1.390(6) yes . .
C31 C32 1.383(6) yes . .
C32 C33 1.548(7) yes . .
C34 C35 1.438(15) yes . .
C35 C36 1.364(17) yes . .
C37 C38 1.387(16) yes . .
C38 C39 1.405(18) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.970 no . .
C4 H8 0.970 no . .
C5 H9 0.970 no . .
C5 H10 0.970 no . .
C6 H11 0.970 no . .
C6 H12 0.970 no . .
C8 H13 0.960 no . .
C8 H14 0.960 no . .
C8 H15 0.960 no . .
C9 H16 0.960 no . .
C9 H17 0.960 no . .
C9 H18 0.960 no . .
C11 H19 0.960 no . .
C11 H20 0.960 no . .
C11 H21 0.960 no . .
C12 H22 0.960 no . .
C12 H23 0.960 no . .
C12 H24 0.960 no . .
C13 H25 0.970 no . .
C13 H26 0.970 no . .
C14 H27 0.970 no . .
C14 H28 0.970 no . .
C15 H29 0.970 no . .
C15 H30 0.970 no . .
C17 H31 0.960 no . .
C17 H32 0.960 no . .
C17 H33 0.960 no . .
C18 H34 0.960 no . .
C18 H35 0.960 no . .
C18 H36 0.960 no . .
C21 H37 0.930 no . .
C26 H38 0.930 no . .
C31 H39 0.930 no . .
C35 H40 0.930 no . .
C38 H41 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Gd1 O2 140.36(11) yes . . .
O1 Gd1 O3 73.06(10) yes . . .
O1 Gd1 O4 95.64(10) yes . . .
O1 Gd1 O5 97.31(10) yes . . .
O1 Gd1 O6 147.17(10) yes . . .
O1 Gd1 O7 75.03(10) yes . . .
O1 Gd1 O8 75.23(10) yes . . .
O2 Gd1 O3 146.58(10) yes . . .
O2 Gd1 O4 98.68(10) yes . . .
O2 Gd1 O5 97.53(10) yes . . .
O2 Gd1 O6 72.47(10) yes . . .
O2 Gd1 O7 73.53(10) yes . . .
O2 Gd1 O8 73.33(10) yes . . .
O3 Gd1 O4 71.81(10) yes . . .
O3 Gd1 O5 72.21(10) yes . . .
O3 Gd1 O6 74.11(10) yes . . .
O3 Gd1 O7 130.45(9) yes . . .
O3 Gd1 O8 130.51(9) yes . . .
O4 Gd1 O5 136.01(10) yes . . .
O4 Gd1 O6 73.53(10) yes . . .
O4 Gd1 O7 148.53(9) yes . . .
O4 Gd1 O8 74.66(10) yes . . .
O5 Gd1 O6 72.94(10) yes . . .
O5 Gd1 O7 75.43(10) yes . . .
O5 Gd1 O8 149.34(10) yes . . .
O6 Gd1 O7 129.22(10) yes . . .
O6 Gd1 O8 128.28(10) yes . . .
O7 Gd1 O8 73.91(9) yes . . .
Gd1 O1 N1 154.5(3) yes . . .
Gd1 O2 N2 147.6(3) yes . . .
Gd1 O3 C20 133.6(4) yes . . .
Gd1 O3 C34 136.0(6) yes . . .
C20 O3 C34 75.8(6) yes . . .
Gd1 O4 C22 133.5(3) yes . . .
Gd1 O4 C39 126.0(7) yes . . .
Gd1 O5 C25 128.6(4) yes . . .
Gd1 O5 C36 133.4(6) yes . . .
C25 O5 C36 45.6(6) yes . . .
Gd1 O6 C27 137.6(4) yes . . .
Gd1 O6 C37 135.9(6) yes . . .
C27 O6 C37 68.9(7) yes . . .
Gd1 O7 C30 133.2(3) yes . . .
Gd1 O8 C32 132.0(3) yes . . .
O1 N1 C1 115.6(4) yes . . .
O1 N1 C7 115.1(4) yes . . .
C1 N1 C7 125.5(4) yes . . .
O2 N2 C10 115.7(4) yes . . .
O2 N2 C16 116.0(4) yes . . .
C10 N2 C16 124.3(4) yes . . .
N1 C1 C2 107.8(5) yes . . .
N1 C1 C3 108.0(5) yes . . .
N1 C1 C4 108.1(4) yes . . .
C2 C1 C3 109.3(5) yes . . .
C2 C1 C4 111.2(5) yes . . .
C3 C1 C4 112.3(5) yes . . .
C1 C4 C5 114.6(5) yes . . .
C4 C5 C6 109.4(5) yes . . .
C5 C6 C7 113.4(4) yes . . .
N1 C7 C6 108.6(4) yes . . .
N1 C7 C8 107.7(4) yes . . .
N1 C7 C9 109.0(4) yes . . .
C6 C7 C8 110.1(4) yes . . .
C6 C7 C9 111.6(4) yes . . .
C8 C7 C9 109.7(4) yes . . .
N2 C10 C11 107.7(4) yes . . .
N2 C10 C12 109.1(5) yes . . .
N2 C10 C13 108.3(4) yes . . .
C11 C10 C12 109.0(5) yes . . .
C11 C10 C13 109.9(5) yes . . .
C12 C10 C13 112.7(4) yes . . .
C10 C13 C14 114.2(5) yes . . .
C13 C14 C15 108.7(5) yes . . .
C14 C15 C16 114.2(5) yes . . .
N2 C16 C15 107.9(4) yes . . .
N2 C16 C17 107.8(4) yes . . .
N2 C16 C18 108.9(5) yes . . .
C15 C16 C17 110.0(5) yes . . .
C15 C16 C18 112.5(5) yes . . .
C17 C16 C18 109.5(5) yes . . .
F1 C19 F2 108.9(5) yes . . .
F1 C19 F3 110.5(6) yes . . .
F1 C19 C20 104.0(5) yes . . .
F1 C19 C34 110.9(6) yes . . .
F2 C19 F3 104.7(6) yes . . .
F2 C19 C20 97.7(5) yes . . .
F2 C19 C34 136.2(6) yes . . .
F3 C19 C20 129.2(6) yes . . .
F3 C19 C34 77.6(6) yes . . .
C20 C19 C34 55.5(5) yes . . .
O3 C20 C19 109.7(5) yes . . .
O3 C20 C21 128.4(6) yes . . .
O3 C20 C34 50.0(5) yes . . .
C19 C20 C21 121.8(6) yes . . .
C19 C20 C34 64.2(5) yes . . .
C21 C20 C34 163.2(7) yes . . .
C20 C21 C22 120.3(7) yes . . .
O4 C22 C21 128.2(6) yes . . .
O4 C22 C23 114.1(5) yes . . .
C21 C22 C23 117.7(6) yes . . .
F4 C23 F5 107.2(4) yes . . .
F4 C23 F6 104.8(4) yes . . .
F4 C23 C22 101.8(5) yes . . .
F4 C23 C39 126.3(6) yes . . .
F5 C23 F6 107.6(4) yes . . .
F5 C23 C22 113.4(5) yes . . .
F5 C23 C39 112.2(6) yes . . .
F6 C23 C22 120.7(5) yes . . .
F6 C23 C39 96.4(6) yes . . .
F7 C24 F8 108.8(4) yes . . .
F7 C24 F9 106.2(5) yes . . .
F7 C24 C25 119.6(5) yes . . .
F7 C24 C36 92.7(6) yes . . .
F8 C24 F9 106.8(5) yes . . .
F8 C24 C25 114.5(5) yes . . .
F8 C24 C36 104.8(6) yes . . .
F9 C24 C25 99.4(4) yes . . .
F9 C24 C36 135.0(6) yes . . .
O5 C25 C24 107.9(5) yes . . .
O5 C25 C26 133.6(6) yes . . .
O5 C25 C36 68.7(8) yes . . .
C24 C25 C26 118.5(6) yes . . .
C24 C25 C36 65.6(8) yes . . .
C26 C25 C36 129.3(10) yes . . .
C25 C26 C27 120.1(6) yes . . .
O6 C27 C26 124.7(6) yes . . .
O6 C27 C28 114.4(5) yes . . .
O6 C27 C37 51.9(6) yes . . .
C26 C27 C28 120.9(6) yes . . .
C26 C27 C37 154.1(8) yes . . .
C28 C27 C37 69.6(7) yes . . .
F10 C28 F11 101.9(5) yes . . .
F10 C28 F12 110.1(5) yes . . .
F10 C28 C27 125.5(5) yes . . .
F10 C28 C37 86.2(6) yes . . .
F11 C28 F12 105.4(4) yes . . .
F11 C28 C27 101.4(5) yes . . .
F11 C28 C37 145.4(6) yes . . .
F12 C28 C27 110.0(4) yes . . .
F12 C28 C37 103.1(5) yes . . .
C27 C28 C37 49.7(5) yes . . .
F13 C29 F14 105.3(4) yes . . .
F13 C29 F15 109.1(4) yes . . .
F13 C29 C30 109.9(4) yes . . .
F14 C29 F15 107.2(4) yes . . .
F14 C29 C30 114.7(4) yes . . .
F15 C29 C30 110.4(4) yes . . .
O7 C30 C29 113.4(4) yes . . .
O7 C30 C31 128.7(4) yes . . .
C29 C30 C31 117.9(4) yes . . .
C30 C31 C32 121.3(4) yes . . .
O8 C32 C31 130.0(4) yes . . .
O8 C32 C33 111.7(4) yes . . .
C31 C32 C33 118.2(5) yes . . .
F16 C33 F17 109.6(6) yes . . .
F16 C33 F18 107.5(5) yes . . .
F16 C33 C32 112.3(5) yes . . .
F17 C33 F18 106.7(5) yes . . .
F17 C33 C32 110.1(5) yes . . .
F18 C33 C32 110.4(5) yes . . .
O3 C34 C19 110.1(8) yes . . .
O3 C34 C20 54.3(5) yes . . .
O3 C34 C35 128.0(10) yes . . .
C19 C34 C20 60.4(5) yes . . .
C19 C34 C35 121.6(9) yes . . .
C20 C34 C35 156.5(10) yes . . .
C34 C35 C36 120.0(10) yes . . .
O5 C36 C24 112.6(9) yes . . .
O5 C36 C25 65.7(8) yes . . .
O5 C36 C35 128.2(10) yes . . .
C24 C36 C25 77.0(8) yes . . .
C24 C36 C35 116.6(10) yes . . .
C25 C36 C35 110.8(12) yes . . .
O6 C37 C27 59.1(6) yes . . .
O6 C37 C28 112.7(9) yes . . .
O6 C37 C38 125.9(11) yes . . .
C27 C37 C28 60.7(6) yes . . .
C27 C37 C38 160.8(11) yes . . .
C28 C37 C38 120.9(10) yes . . .
C37 C38 C39 120.5(12) yes . . .
O4 C39 C23 106.8(9) yes . . .
O4 C39 C38 134.0(12) yes . . .
C23 C39 C38 119.2(11) yes . . .
C1 C2 H1 109.504 no . . .
C1 C2 H2 109.492 no . . .
C1 C2 H3 109.510 no . . .
H1 C2 H2 109.434 no . . .
H1 C2 H3 109.445 no . . .
H2 C2 H3 109.443 no . . .
C1 C3 H4 109.503 no . . .
C1 C3 H5 109.501 no . . .
C1 C3 H6 109.497 no . . .
H4 C3 H5 109.442 no . . .
H4 C3 H6 109.443 no . . .
H5 C3 H6 109.441 no . . .
C1 C4 H7 108.927 no . . .
C1 C4 H8 108.936 no . . .
C5 C4 H7 107.403 no . . .
C5 C4 H8 107.386 no . . .
H7 C4 H8 109.475 no . . .
C4 C5 H9 109.639 no . . .
C4 C5 H10 109.636 no . . .
C6 C5 H9 109.315 no . . .
C6 C5 H10 109.300 no . . .
H9 C5 H10 109.493 no . . .
C5 C6 H11 107.698 no . . .
C5 C6 H12 107.731 no . . .
C7 C6 H11 109.235 no . . .
C7 C6 H12 109.253 no . . .
H11 C6 H12 109.469 no . . .
C7 C8 H13 109.498 no . . .
C7 C8 H14 109.502 no . . .
C7 C8 H15 109.500 no . . .
H13 C8 H14 109.446 no . . .
H13 C8 H15 109.441 no . . .
H14 C8 H15 109.440 no . . .
C7 C9 H16 109.490 no . . .
C7 C9 H17 109.499 no . . .
C7 C9 H18 109.502 no . . .
H16 C9 H17 109.445 no . . .
H16 C9 H18 109.446 no . . .
H17 C9 H18 109.444 no . . .
C10 C11 H19 109.486 no . . .
C10 C11 H20 109.508 no . . .
C10 C11 H21 109.504 no . . .
H19 C11 H20 109.441 no . . .
H19 C11 H21 109.445 no . . .
H20 C11 H21 109.443 no . . .
C10 C12 H22 109.507 no . . .
C10 C12 H23 109.496 no . . .
C10 C12 H24 109.499 no . . .
H22 C12 H23 109.443 no . . .
H22 C12 H24 109.439 no . . .
H23 C12 H24 109.443 no . . .
C10 C13 H25 108.587 no . . .
C10 C13 H26 108.585 no . . .
C14 C13 H25 107.967 no . . .
C14 C13 H26 107.983 no . . .
H25 C13 H26 109.493 no . . .
C13 C14 H27 109.784 no . . .
C13 C14 H28 109.792 no . . .
C15 C14 H27 109.519 no . . .
C15 C14 H28 109.541 no . . .
H27 C14 H28 109.506 no . . .
C14 C15 H29 107.383 no . . .
C14 C15 H30 107.356 no . . .
C16 C15 H29 109.171 no . . .
C16 C15 H30 109.169 no . . .
H29 C15 H30 109.457 no . . .
C16 C17 H31 109.503 no . . .
C16 C17 H32 109.492 no . . .
C16 C17 H33 109.507 no . . .
H31 C17 H32 109.444 no . . .
H31 C17 H33 109.447 no . . .
H32 C17 H33 109.435 no . . .
C16 C18 H34 109.504 no . . .
C16 C18 H35 109.497 no . . .
C16 C18 H36 109.498 no . . .
H34 C18 H35 109.444 no . . .
H34 C18 H36 109.448 no . . .
H35 C18 H36 109.437 no . . .
C20 C21 H37 119.869 no . . .
C22 C21 H37 119.864 no . . .
C25 C26 H38 119.951 no . . .
C27 C26 H38 119.939 no . . .
C30 C31 H39 119.359 no . . .
C32 C31 H39 119.352 no . . .
C34 C35 H40 120.028 no . . .
C36 C35 H40 120.012 no . . .
C37 C38 H41 119.754 no . . .
C39 C38 H41 119.736 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Gd1 O2 N2 178.0(3) no . . . .
O2 Gd1 O1 N1 178.3(4) no . . . .
O1 Gd1 O3 C20 -123.2(3) no . . . .
O1 Gd1 O3 C34 116.9(3) no . . . .
O3 Gd1 O1 N1 -1.8(5) no . . . .
O1 Gd1 O4 C22 85.2(3) no . . . .
O1 Gd1 O4 C39 132.8(3) no . . . .
O4 Gd1 O1 N1 -70.8(5) no . . . .
O1 Gd1 O5 C25 -134.8(3) no . . . .
O1 Gd1 O5 C36 -73.3(3) no . . . .
O5 Gd1 O1 N1 67.1(5) no . . . .
O1 Gd1 O6 C27 60.0(4) no . . . .
O1 Gd1 O6 C37 -51.4(4) no . . . .
O6 Gd1 O1 N1 -2.7(6) no . . . .
O1 Gd1 O7 C30 87.0(3) no . . . .
O7 Gd1 O1 N1 139.8(5) no . . . .
O1 Gd1 O8 C32 -87.9(3) no . . . .
O8 Gd1 O1 N1 -143.3(5) no . . . .
O2 Gd1 O3 C20 56.7(4) no . . . .
O2 Gd1 O3 C34 -63.2(4) no . . . .
O3 Gd1 O2 N2 -1.9(5) no . . . .
O2 Gd1 O4 C22 -131.8(3) no . . . .
O2 Gd1 O4 C39 -84.2(3) no . . . .
O4 Gd1 O2 N2 68.1(4) no . . . .
O2 Gd1 O5 C25 82.1(3) no . . . .
O2 Gd1 O5 C36 143.6(3) no . . . .
O5 Gd1 O2 N2 -70.8(4) no . . . .
O2 Gd1 O6 C27 -120.7(3) no . . . .
O2 Gd1 O6 C37 128.0(3) no . . . .
O6 Gd1 O2 N2 -1.4(4) no . . . .
O2 Gd1 O7 C30 -68.5(3) no . . . .
O7 Gd1 O2 N2 -143.1(4) no . . . .
O2 Gd1 O8 C32 67.6(3) no . . . .
O8 Gd1 O2 N2 139.2(4) no . . . .
O3 Gd1 O4 C22 15.1(3) no . . . .
O3 Gd1 O4 C39 62.7(3) no . . . .
O4 Gd1 O3 C20 -21.2(3) no . . . .
O4 Gd1 O3 C34 -141.1(3) no . . . .
O3 Gd1 O5 C25 -65.2(3) no . . . .
O3 Gd1 O5 C36 -3.7(3) no . . . .
O5 Gd1 O3 C20 133.0(3) no . . . .
O5 Gd1 O3 C34 13.1(3) no . . . .
O3 Gd1 O6 C27 59.1(3) no . . . .
O3 Gd1 O6 C37 -52.3(3) no . . . .
O6 Gd1 O3 C20 56.3(3) no . . . .
O6 Gd1 O3 C34 -63.6(3) no . . . .
O3 Gd1 O7 C30 138.4(2) no . . . .
O7 Gd1 O3 C20 -175.3(2) no . . . .
O7 Gd1 O3 C34 64.8(4) no . . . .
O3 Gd1 O8 C32 -139.5(2) no . . . .
O8 Gd1 O3 C20 -70.9(3) no . . . .
O8 Gd1 O3 C34 169.2(3) no . . . .
O4 Gd1 O5 C25 -28.8(3) no . . . .
O4 Gd1 O5 C36 32.7(4) no . . . .
O5 Gd1 O4 C22 -21.4(4) no . . . .
O5 Gd1 O4 C39 26.2(3) no . . . .
O4 Gd1 O6 C27 134.4(3) no . . . .
O4 Gd1 O6 C37 23.0(3) no . . . .
O6 Gd1 O4 C22 -63.1(3) no . . . .
O6 Gd1 O4 C39 -15.5(2) no . . . .
O4 Gd1 O7 C30 11.0(4) no . . . .
O7 Gd1 O4 C22 155.62(19) no . . . .
O7 Gd1 O4 C39 -156.79(17) no . . . .
O4 Gd1 O8 C32 171.8(3) no . . . .
O8 Gd1 O4 C22 158.2(3) no . . . .
O8 Gd1 O4 C39 -154.2(3) no . . . .
O5 Gd1 O6 C27 -16.7(3) no . . . .
O5 Gd1 O6 C37 -128.1(3) no . . . .
O6 Gd1 O5 C25 13.1(2) no . . . .
O6 Gd1 O5 C36 74.6(3) no . . . .
O5 Gd1 O7 C30 -171.1(3) no . . . .
O7 Gd1 O5 C25 152.8(3) no . . . .
O7 Gd1 O5 C36 -145.7(3) no . . . .
O5 Gd1 O8 C32 -8.7(4) no . . . .
O8 Gd1 O5 C25 151.96(18) no . . . .
O8 Gd1 O5 C36 -146.5(3) no . . . .
O6 Gd1 O7 C30 -118.2(3) no . . . .
O7 Gd1 O6 C27 -70.6(3) no . . . .
O7 Gd1 O6 C37 178.1(3) no . . . .
O6 Gd1 O8 C32 118.0(3) no . . . .
O8 Gd1 O6 C27 -171.4(3) no . . . .
O8 Gd1 O6 C37 77.2(3) no . . . .
O7 Gd1 O8 C32 -9.6(3) no . . . .
O8 Gd1 O7 C30 8.4(3) no . . . .
Gd1 O1 N1 C1 -99.6(6) no . . . .
Gd1 O1 N1 C7 101.2(6) no . . . .
Gd1 O2 N2 C10 102.8(5) no . . . .
Gd1 O2 N2 C16 -98.4(5) no . . . .
Gd1 O3 C20 C19 -166.6(2) no . . . .
Gd1 O3 C20 C21 16.8(10) no . . . .
Gd1 O3 C20 C34 -141.6(4) no . . . .
Gd1 O3 C34 C19 163.9(3) no . . . .
Gd1 O3 C34 C20 139.6(6) no . . . .
Gd1 O3 C34 C35 -11.0(15) no . . . .
C20 O3 C34 C19 24.2(6) no . . . .
C20 O3 C34 C35 -150.7(11) no . . . .
C34 O3 C20 C19 -25.1(6) no . . . .
C34 O3 C20 C21 158.4(9) no . . . .
Gd1 O4 C22 C21 -4.5(10) no . . . .
Gd1 O4 C22 C23 172.0(3) no . . . .
Gd1 O4 C39 C23 -172.2(3) no . . . .
Gd1 O4 C39 C38 9.8(19) no . . . .
C22 O4 C39 C23 -55.5(9) no . . . .
C22 O4 C39 C38 126.6(19) no . . . .
C39 O4 C22 C21 -99.4(12) no . . . .
C39 O4 C22 C23 77.2(11) no . . . .
Gd1 O5 C25 C24 170.37(18) no . . . .
Gd1 O5 C25 C26 -8.0(9) no . . . .
Gd1 O5 C25 C36 116.6(4) no . . . .
Gd1 O5 C36 C24 -168.9(3) no . . . .
Gd1 O5 C36 C25 -106.0(7) no . . . .
Gd1 O5 C36 C35 -7.9(17) no . . . .
C25 O5 C36 C24 -62.8(8) no . . . .
C25 O5 C36 C35 98.1(14) no . . . .
C36 O5 C25 C24 53.7(8) no . . . .
C36 O5 C25 C26 -124.6(11) no . . . .
Gd1 O6 C27 C26 11.9(9) no . . . .
Gd1 O6 C27 C28 -168.8(2) no . . . .
Gd1 O6 C27 C37 -136.0(4) no . . . .
Gd1 O6 C37 C27 137.7(6) no . . . .
Gd1 O6 C37 C28 167.5(3) no . . . .
Gd1 O6 C37 C38 -20.1(16) no . . . .
C27 O6 C37 C28 29.8(6) no . . . .
C27 O6 C37 C38 -157.8(12) no . . . .
C37 O6 C27 C26 147.9(9) no . . . .
C37 O6 C27 C28 -32.7(7) no . . . .
Gd1 O7 C30 C29 173.85(17) no . . . .
Gd1 O7 C30 C31 -5.2(6) no . . . .
Gd1 O8 C32 C31 8.0(7) no . . . .
Gd1 O8 C32 C33 -174.00(17) no . . . .
O1 N1 C1 C2 47.1(5) no . . . .
O1 N1 C1 C3 -70.9(5) no . . . .
O1 N1 C1 C4 167.4(3) no . . . .
O1 N1 C7 C6 -165.7(3) no . . . .
O1 N1 C7 C8 -46.5(5) no . . . .
O1 N1 C7 C9 72.5(5) no . . . .
C1 N1 C7 C6 37.5(6) no . . . .
C1 N1 C7 C8 156.7(4) no . . . .
C1 N1 C7 C9 -84.4(5) no . . . .
C7 N1 C1 C2 -156.1(4) no . . . .
C7 N1 C1 C3 85.8(5) no . . . .
C7 N1 C1 C4 -35.9(6) no . . . .
O2 N2 C10 C11 -44.6(5) no . . . .
O2 N2 C10 C12 73.6(5) no . . . .
O2 N2 C10 C13 -163.3(3) no . . . .
O2 N2 C16 C15 163.8(3) no . . . .
O2 N2 C16 C17 45.0(5) no . . . .
O2 N2 C16 C18 -73.8(4) no . . . .
C10 N2 C16 C15 -39.4(6) no . . . .
C10 N2 C16 C17 -158.2(4) no . . . .
C10 N2 C16 C18 83.0(5) no . . . .
C16 N2 C10 C11 158.6(4) no . . . .
C16 N2 C10 C12 -83.2(5) no . . . .
C16 N2 C10 C13 39.8(6) no . . . .
N1 C1 C4 C5 44.7(6) no . . . .
C2 C1 C4 C5 162.8(5) no . . . .
C3 C1 C4 C5 -74.4(6) no . . . .
C1 C4 C5 C6 -59.5(6) no . . . .
C4 C5 C6 C7 60.5(6) no . . . .
C5 C6 C7 N1 -47.3(6) no . . . .
C5 C6 C7 C8 -165.1(4) no . . . .
C5 C6 C7 C9 72.9(5) no . . . .
N2 C10 C13 C14 -48.0(5) no . . . .
C11 C10 C13 C14 -165.3(4) no . . . .
C12 C10 C13 C14 72.9(6) no . . . .
C10 C13 C14 C15 60.2(6) no . . . .
C13 C14 C15 C16 -59.9(6) no . . . .
C14 C15 C16 N2 47.5(6) no . . . .
C14 C15 C16 C17 164.9(4) no . . . .
C14 C15 C16 C18 -72.7(5) no . . . .
F1 C19 C20 O3 -84.9(6) no . . . .
F1 C19 C20 C21 91.9(6) no . . . .
F1 C19 C20 C34 -106.0(4) no . . . .
F1 C19 C34 O3 70.4(9) no . . . .
F1 C19 C34 C20 92.9(5) no . . . .
F1 C19 C34 C35 -114.4(8) no . . . .
F2 C19 C20 O3 163.4(5) no . . . .
F2 C19 C20 C21 -19.8(7) no . . . .
F2 C19 C20 C34 142.2(5) no . . . .
F2 C19 C34 O3 -83.7(11) no . . . .
F2 C19 C34 C20 -61.2(8) no . . . .
F2 C19 C34 C35 91.5(11) no . . . .
F3 C19 C20 O3 47.1(9) no . . . .
F3 C19 C20 C21 -136.1(7) no . . . .
F3 C19 C20 C34 26.0(7) no . . . .
F3 C19 C34 O3 177.9(9) no . . . .
F3 C19 C34 C20 -159.6(6) no . . . .
F3 C19 C34 C35 -6.9(8) no . . . .
C20 C19 C34 O3 -22.5(6) no . . . .
C20 C19 C34 C35 152.7(10) no . . . .
C34 C19 C20 O3 21.1(6) no . . . .
C34 C19 C20 C21 -162.1(8) no . . . .
O3 C20 C21 C22 5.2(11) no . . . .
O3 C20 C34 C19 -153.7(7) no . . . .
O3 C20 C34 C35 104(2) no . . . .
C19 C20 C21 C22 -171.0(5) no . . . .
C19 C20 C34 O3 153.7(7) no . . . .
C19 C20 C34 C35 -102(2) no . . . .
C20 C21 C22 O4 -11.4(12) no . . . .
C20 C21 C22 C23 172.2(6) no . . . .
O4 C22 C23 F4 88.1(6) no . . . .
O4 C22 C23 F5 -157.1(5) no . . . .
O4 C22 C23 F6 -27.2(8) no . . . .
O4 C22 C23 C39 -63.1(6) no . . . .
C21 C22 C23 F4 -95.0(7) no . . . .
C21 C22 C23 F5 19.9(8) no . . . .
C21 C22 C23 F6 149.8(6) no . . . .
C21 C22 C23 C39 113.9(9) no . . . .
F4 C23 C39 O4 29.2(12) no . . . .
F4 C23 C39 C38 -152.5(7) no . . . .
F5 C23 C39 O4 163.5(7) no . . . .
F5 C23 C39 C38 -18.2(12) no . . . .
F6 C23 C39 O4 -84.5(9) no . . . .
F6 C23 C39 C38 93.8(10) no . . . .
C22 C23 C39 O4 65.0(11) no . . . .
C22 C23 C39 C38 -116.6(16) no . . . .
F7 C24 C25 O5 -6.4(7) no . . . .
F7 C24 C25 C26 172.3(5) no . . . .
F7 C24 C25 C36 49.2(6) no . . . .
F7 C24 C36 O5 -82.5(9) no . . . .
F7 C24 C36 C25 -138.8(7) no . . . .
F7 C24 C36 C35 114.3(9) no . . . .
F8 C24 C25 O5 -138.1(5) no . . . .
F8 C24 C25 C26 40.6(7) no . . . .
F8 C24 C25 C36 -82.5(5) no . . . .
F8 C24 C36 O5 167.3(8) no . . . .
F8 C24 C36 C25 111.0(7) no . . . .
F8 C24 C36 C35 4.1(11) no . . . .
F9 C24 C25 O5 108.5(5) no . . . .
F9 C24 C25 C26 -72.9(6) no . . . .
F9 C24 C25 C36 164.1(5) no . . . .
F9 C24 C36 O5 33.9(15) no . . . .
F9 C24 C36 C25 -22.4(13) no . . . .
F9 C24 C36 C35 -129.4(9) no . . . .
C25 C24 C36 O5 56.3(8) no . . . .
C25 C24 C36 C35 -107.0(13) no . . . .
C36 C24 C25 O5 -55.6(9) no . . . .
C36 C24 C25 C26 123.0(10) no . . . .
O5 C25 C26 C27 -5.0(11) no . . . .
O5 C25 C36 C24 122.6(6) no . . . .
O5 C25 C36 C35 -123.6(10) no . . . .
C24 C25 C26 C27 176.8(5) no . . . .
C24 C25 C36 O5 -122.6(6) no . . . .
C24 C25 C36 C35 113.8(10) no . . . .
C26 C25 C36 O5 129.6(9) no . . . .
C26 C25 C36 C24 -107.8(9) no . . . .
C26 C25 C36 C35 6.0(15) no . . . .
C36 C25 C26 C27 -102.6(12) no . . . .
C25 C26 C27 O6 3.6(10) no . . . .
C25 C26 C27 C28 -175.7(5) no . . . .
C25 C26 C27 C37 76.7(15) no . . . .
O6 C27 C28 F10 71.7(7) no . . . .
O6 C27 C28 F11 -174.6(4) no . . . .
O6 C27 C28 F12 -63.4(6) no . . . .
O6 C27 C28 C37 27.0(3) no . . . .
O6 C27 C37 C28 -148.3(7) no . . . .
C26 C27 C28 F10 -108.9(6) no . . . .
C26 C27 C28 F11 4.8(7) no . . . .
C26 C27 C28 F12 116.0(6) no . . . .
C26 C27 C28 C37 -153.6(7) no . . . .
C26 C27 C37 O6 -92.4(18) no . . . .
C26 C27 C37 C28 119.3(18) no . . . .
C28 C27 C37 O6 148.3(7) no . . . .
C28 C27 C37 C28 0(10996118) no . . . .
C37 C27 C28 F10 44.7(7) no . . . .
C37 C27 C28 F11 158.4(6) no . . . .
C37 C27 C28 F12 -90.4(7) no . . . .
F10 C28 C37 O6 -174.2(9) no . . . .
F10 C28 C37 C27 -145.0(5) no . . . .
F10 C28 C37 C38 12.9(8) no . . . .
F11 C28 C37 O6 -68.7(14) no . . . .
F11 C28 C37 C27 -39.4(11) no . . . .
F11 C28 C37 C38 118.5(10) no . . . .
F12 C28 C37 O6 76.0(9) no . . . .
F12 C28 C37 C27 105.3(5) no . . . .
F12 C28 C37 C38 -96.9(8) no . . . .
C27 C28 C37 O6 -29.3(6) no . . . .
C27 C28 C37 C27 -0(10987647) no . . . .
C27 C28 C37 C38 157.9(11) no . . . .
F13 C29 C30 O7 -59.3(5) no . . . .
F13 C29 C30 C31 119.8(4) no . . . .
F14 C29 C30 O7 -177.7(4) no . . . .
F14 C29 C30 C31 1.5(6) no . . . .
F15 C29 C30 O7 61.1(5) no . . . .
F15 C29 C30 C31 -119.7(4) no . . . .
O7 C30 C31 C32 -2.1(7) no . . . .
C29 C30 C31 C32 178.8(4) no . . . .
C30 C31 C32 O8 0.6(8) no . . . .
C30 C31 C32 C33 -177.2(4) no . . . .
O8 C32 C33 F16 168.6(4) no . . . .
O8 C32 C33 F17 -69.0(6) no . . . .
O8 C32 C33 F18 48.6(6) no . . . .
C31 C32 C33 F16 -13.2(7) no . . . .
C31 C32 C33 F17 109.2(5) no . . . .
C31 C32 C33 F18 -133.2(5) no . . . .
O3 C34 C35 C36 -6.1(17) no . . . .
C19 C34 C35 C36 179.6(8) no . . . .
C20 C34 C35 C36 -93(3) no . . . .
C34 C35 C36 O5 15.4(19) no . . . .
C34 C35 C36 C24 175.7(9) no . . . .
C34 C35 C36 C25 90.3(14) no . . . .
O6 C37 C38 C39 0.9(17) no . . . .
C28 C37 C38 C39 172.8(7) no . . . .
C37 C38 C39 O4 3(3) no . . . .
C37 C38 C39 C23 -174.3(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O3 2.845(4) no . .
F1 C21 3.168(7) no . .
F1 C35 3.519(11) no . .
F2 O3 3.255(6) no . .
F2 C21 2.523(8) no . .
F3 O3 2.897(6) no . .
F3 C35 2.133(13) no . .
F3 C36 3.493(14) no . .
F4 O4 2.866(5) no . .
F4 C21 3.031(8) no . .
F5 O4 3.464(4) no . .
F5 C21 2.678(7) no . .
F5 C38 2.879(11) no . .
F6 O4 2.734(4) no . .
F6 C21 3.595(7) no . .
F6 C38 3.107(11) no . .
F7 O5 2.664(4) no . .
F7 C35 3.047(12) no . .
F8 O5 3.413(4) no . .
F8 C26 2.947(7) no . .
F8 C35 2.460(12) no . .
F9 O5 3.010(5) no . .
F9 C26 2.900(7) no . .
F9 C35 3.598(12) no . .
F10 O6 3.017(6) no . .
F10 C26 3.465(9) no . .
F10 C38 2.279(13) no . .
F11 O6 3.273(7) no . .
F11 C26 2.488(10) no . .
F12 O6 2.769(5) no . .
F12 C26 3.390(7) no . .
F12 C38 3.230(12) no . .
F13 O7 2.749(4) no . .
F13 C31 3.396(6) no . .
F14 O7 3.490(4) no . .
F14 C31 2.738(5) no . .
F15 O7 2.760(5) no . .
F15 C31 3.385(6) no . .
F16 O8 3.455(6) no . .
F16 C31 2.716(6) no . .
F17 O8 2.825(5) no . .
F17 C31 3.337(6) no . .
F18 O8 2.665(4) no . .
F18 C31 3.491(6) no . .
O1 C2 2.742(6) no . .
O1 C3 2.963(7) no . .
O1 C8 2.721(6) no . .
O1 C9 2.988(7) no . .
O1 C30 3.543(5) no . .
O1 C32 3.549(5) no . .
O2 C11 2.724(6) no . .
O2 C12 3.006(6) no . .
O2 C17 2.729(6) no . .
O2 C18 3.013(7) no . .
O2 C30 3.313(6) no . .
O2 C31 3.544(6) no . .
O2 C32 3.280(6) no . .
O3 N1 3.286(5) no . .
O3 C8 3.586(6) no . .
O3 C22 2.880(7) no . .
O3 C25 3.195(7) no . .
O3 C26 3.461(7) no . .
O3 C27 3.313(7) no . .
O3 C36 2.860(12) no . .
O3 C37 3.187(12) no . .
O3 C38 3.324(12) no . .
O3 C39 3.100(13) no . .
O4 C8 3.422(6) no . .
O4 C17 3.417(6) no . .
O4 C20 2.908(7) no . .
O4 C37 2.978(12) no . .
O5 C2 3.467(7) no . .
O5 C11 3.426(6) no . .
O5 C27 2.992(8) no . .
O5 C34 2.918(11) no . .
O6 N2 3.151(5) no . .
O6 C11 3.542(6) no . .
O6 C17 3.487(6) no . .
O6 C20 3.254(7) no . .
O6 C21 3.452(7) no . .
O6 C22 3.304(8) no . .
O6 C25 2.795(7) no . .
O6 C34 3.317(11) no . .
O6 C35 3.562(12) no . .
O6 C36 3.396(12) no . .
O6 C39 2.774(14) no . .
O7 C32 2.894(5) no . .
O8 C30 2.921(5) no . .
N1 C5 2.838(7) no . .
N2 C14 2.846(7) no . .
C1 C6 2.994(7) no . .
C1 C9 3.388(8) no . .
C2 C36 3.448(14) no . .
C3 C5 3.223(7) no . .
C3 C7 3.387(8) no . .
C3 C9 3.421(9) no . .
C4 C7 2.975(8) no . .
C5 C9 3.163(8) no . .
C8 C22 3.559(10) no . .
C10 C15 2.968(8) no . .
C10 C18 3.358(8) no . .
C11 C25 3.504(8) no . .
C12 C14 3.192(9) no . .
C12 C16 3.363(8) no . .
C12 C18 3.373(10) no . .
C13 C16 2.973(8) no . .
C14 C18 3.197(9) no . .
C17 C39 3.505(16) no . .
C20 C27 3.525(9) no . .
C20 C37 3.111(13) no . .
C20 C38 2.856(13) no . .
C20 C39 2.757(14) no . .
C21 C37 2.999(13) no . .
C21 C38 2.135(13) no . .
C21 C39 1.836(15) no . .
C22 C37 3.003(14) no . .
C22 C38 1.978(14) no . .
C25 C34 2.900(12) no . .
C25 C37 3.501(13) no . .
C26 C34 3.091(12) no . .
C26 C35 2.386(13) no . .
C27 C34 3.311(12) no . .
C27 C35 3.202(13) no . .
C27 C36 3.151(14) no . .
C34 C37 3.481(16) no . .
F1 F11 3.317(6) no . 3_656
F1 F17 2.770(5) no . 2_645
F2 F3 3.012(8) no . 3_656
F2 F8 3.476(6) no . 3_656
F2 C26 3.553(8) no . 3_656
F2 C35 3.402(13) no . 3_656
F3 F2 3.012(8) no . 3_656
F3 F3 3.353(8) no . 3_656
F3 F10 3.388(7) no . 3_656
F3 F11 3.487(8) no . 3_656
F5 F6 3.455(4) no . 3_666
F5 C3 3.509(6) no . 4_555
F5 C5 3.439(7) no . 4_555
F5 C14 3.490(6) no . 1_455
F6 F5 3.455(4) no . 3_666
F6 F6 3.326(4) no . 3_666
F7 F14 3.377(5) no . 2_745
F8 F2 3.476(6) no . 3_656
F8 F14 3.404(4) no . 2_745
F8 C13 3.382(7) no . 3_756
F9 F11 3.473(6) no . 3_756
F9 F12 3.182(5) no . 3_756
F9 F14 3.081(5) no . 2_745
F9 F16 3.226(7) no . 2_745
F9 C31 3.594(6) no . 2_745
F10 F3 3.388(7) no . 3_656
F10 C9 3.395(8) no . 4_555
F11 F1 3.317(6) no . 3_656
F11 F3 3.487(8) no . 3_656
F11 F9 3.473(6) no . 3_756
F11 F16 3.296(9) no . 4_555
F11 F17 3.429(8) no . 4_555
F12 F9 3.182(5) no . 3_756
F12 F14 3.102(5) no . 4_555
F12 C31 3.479(6) no . 4_555
F13 F16 3.331(6) no . 2_745
F13 F18 2.747(5) no . 2_745
F13 C6 3.338(6) no . 1_655
F13 C33 3.587(7) no . 2_745
F14 F7 3.377(5) no . 2_755
F14 F8 3.404(4) no . 2_755
F14 F9 3.081(5) no . 2_755
F14 F12 3.102(5) no . 4_554
F14 C15 3.578(6) no . 4_554
F14 C24 3.533(6) no . 2_755
F15 C18 3.438(7) no . 2_745
F16 F9 3.226(7) no . 2_755
F16 F11 3.296(9) no . 4_554
F16 F13 3.331(6) no . 2_755
F16 C11 3.365(7) no . 2_755
F17 F1 2.770(5) no . 2_655
F17 F11 3.429(8) no . 4_554
F18 F13 2.747(5) no . 2_755
F18 C4 3.464(7) no . 2_655
F18 C5 3.435(7) no . 2_655
C3 F5 3.509(6) no . 4_554
C4 F18 3.464(7) no . 2_645
C5 F5 3.439(7) no . 4_554
C5 F18 3.435(7) no . 2_645
C6 F13 3.338(6) no . 1_455
C9 F10 3.395(8) no . 4_554
C11 F16 3.365(7) no . 2_745
C13 F8 3.382(7) no . 3_756
C14 F5 3.490(6) no . 1_655
C15 F14 3.578(6) no . 4_555
C18 F15 3.438(7) no . 2_755
C24 F14 3.533(6) no . 2_745
C26 F2 3.553(8) no . 3_656
C31 F9 3.594(6) no . 2_755
C31 F12 3.479(6) no . 4_554
C33 F13 3.587(7) no . 2_755
C35 F2 3.402(13) no . 3_656
Gd1 H3 3.4325 no . .
Gd1 H13 3.4325 no . .
Gd1 H19 3.4583 no . .
Gd1 H33 3.4134 no . .
F1 H15 3.2510 no . .
F1 H37 3.3087 no . .
F2 H37 2.2257 no . .
F3 H40 1.9042 no . .
F4 H13 3.3140 no . .
F4 H14 3.4616 no . .
F4 H15 3.5127 no . .
F4 H37 3.1735 no . .
F5 H37 2.3372 no . .
F5 H41 2.5427 no . .
F6 H31 3.4324 no . .
F6 H32 3.4778 no . .
F6 H33 3.3558 no . .
F6 H41 3.2298 no . .
F7 H1 3.5762 no . .
F7 H2 3.5507 no . .
F7 H3 3.2512 no . .
F7 H40 3.2415 no . .
F8 H38 2.6893 no . .
F8 H40 2.0796 no . .
F9 H21 3.5089 no . .
F9 H38 2.8822 no . .
F10 H38 3.5441 no . .
F10 H41 1.9819 no . .
F11 H38 2.1793 no . .
F12 H21 3.4393 no . .
F12 H25 3.1424 no . .
F12 H29 2.9978 no . .
F12 H31 3.1793 no . .
F12 H38 3.5906 no . .
F12 H41 3.3687 no . .
F13 H19 3.4295 no . .
F13 H24 2.8821 no . .
F13 H39 3.5503 no . .
F14 H39 2.3759 no . .
F15 H4 2.9684 no . .
F15 H39 3.5457 no . .
F16 H39 2.3618 no . .
F17 H18 2.9873 no . .
F17 H39 3.4639 no . .
F18 H33 3.3759 no . .
F18 H34 2.9375 no . .
O1 H1 2.9461 no . .
O1 H3 2.4517 no . .
O1 H4 2.6952 no . .
O1 H6 3.2723 no . .
O1 H13 2.4264 no . .
O1 H15 2.9219 no . .
O1 H16 3.3058 no . .
O1 H18 2.7283 no . .
O2 H19 2.4365 no . .
O2 H21 2.9140 no . .
O2 H22 3.3261 no . .
O2 H24 2.7517 no . .
O2 H31 2.9184 no . .
O2 H33 2.4396 no . .
O2 H34 2.7588 no . .
O2 H36 3.3310 no . .
O3 H1 3.0523 no . .
O3 H3 3.4613 no . .
O3 H13 3.4216 no . .
O3 H15 2.9998 no . .
O3 H37 3.1848 no . .
O3 H40 3.1497 no . .
O4 H13 2.6871 no . .
O4 H15 3.3100 no . .
O4 H31 3.1882 no . .
O4 H33 2.7746 no . .
O4 H37 3.2193 no . .
O4 H41 3.1987 no . .
O5 H1 3.3423 no . .
O5 H3 2.7376 no . .
O5 H19 2.8026 no . .
O5 H21 3.1707 no . .
O5 H38 3.2460 no . .
O5 H40 3.2099 no . .
O6 H19 3.4947 no . .
O6 H21 2.9028 no . .
O6 H31 2.8432 no . .
O6 H33 3.4305 no . .
O6 H38 3.1290 no . .
O6 H41 3.0352 no . .
O7 H3 3.0564 no . .
O7 H4 3.2434 no . .
O7 H19 3.0048 no . .
O7 H24 3.5447 no . .
O7 H39 3.1716 no . .
O8 H13 3.1001 no . .
O8 H18 3.3305 no . .
O8 H33 2.9625 no . .
O8 H34 3.4886 no . .
O8 H39 3.1839 no . .
N1 H1 2.6207 no . .
N1 H2 3.2779 no . .
N1 H3 2.6208 no . .
N1 H4 2.6354 no . .
N1 H5 3.2889 no . .
N1 H6 2.6354 no . .
N1 H7 3.2809 no . .
N1 H8 2.7548 no . .
N1 H9 3.0810 no . .
N1 H11 3.2906 no . .
N1 H12 2.7419 no . .
N1 H13 2.6057 no . .
N1 H14 3.2668 no . .
N1 H15 2.6056 no . .
N1 H16 2.6505 no . .
N1 H17 3.2987 no . .
N1 H18 2.6510 no . .
N2 H19 2.6223 no . .
N2 H20 3.2788 no . .
N2 H21 2.6225 no . .
N2 H22 2.6504 no . .
N2 H23 3.2963 no . .
N2 H24 2.6504 no . .
N2 H25 2.7139 no . .
N2 H26 3.2730 no . .
N2 H28 3.1024 no . .
N2 H29 2.7310 no . .
N2 H30 3.2858 no . .
N2 H31 2.6086 no . .
N2 H32 3.2687 no . .
N2 H33 2.6087 no . .
N2 H34 2.6507 no . .
N2 H35 3.2989 no . .
N2 H36 2.6506 no . .
C1 H9 2.7657 no . .
C1 H10 3.3846 no . .
C1 H12 3.2715 no . .
C1 H16 3.1360 no . .
C2 H4 2.6531 no . .
C2 H5 2.6967 no . .
C2 H6 3.3249 no . .
C2 H7 2.8330 no . .
C2 H8 2.5876 no . .
C3 H1 3.3270 no . .
C3 H2 2.6929 no . .
C3 H3 2.6515 no . .
C3 H7 2.6371 no . .
C3 H8 3.3601 no . .
C3 H9 2.9343 no . .
C3 H16 2.8483 no . .
C3 H18 3.5887 no . .
C4 H1 2.6942 no . .
C4 H2 2.7183 no . .
C4 H3 3.3479 no . .
C4 H4 3.3680 no . .
C4 H5 2.7426 no . .
C4 H6 2.7303 no . .
C4 H11 3.2869 no . .
C4 H12 2.6235 no . .
C4 H16 3.5140 no . .
C5 H5 3.5781 no . .
C5 H6 2.9253 no . .
C5 H16 2.8601 no . .
C5 H17 3.5089 no . .
C6 H6 3.5720 no . .
C6 H7 3.2833 no . .
C6 H8 2.6290 no . .
C6 H13 3.3179 no . .
C6 H14 2.6792 no . .
C6 H15 2.6545 no . .
C6 H16 2.7168 no . .
C6 H17 2.7167 no . .
C6 H18 3.3527 no . .
C7 H6 3.1332 no . .
C7 H8 3.2767 no . .
C7 H9 2.7234 no . .
C7 H10 3.3590 no . .
C8 H11 2.7854 no . .
C8 H12 2.5693 no . .
C8 H16 3.3101 no . .
C8 H17 2.6828 no . .
C8 H18 2.6498 no . .
C9 H6 2.8326 no . .
C9 H9 2.8495 no . .
C9 H11 2.6288 no . .
C9 H12 3.3499 no . .
C9 H13 2.6493 no . .
C9 H14 2.6714 no . .
C9 H15 3.3150 no . .
C10 H27 3.3666 no . .
C10 H28 2.7433 no . .
C10 H29 3.2566 no . .
C10 H36 3.0988 no . .
C11 H22 3.3245 no . .
C11 H23 2.6896 no . .
C11 H24 2.6499 no . .
C11 H25 2.5604 no . .
C11 H26 2.7764 no . .
C12 H19 2.6563 no . .
C12 H20 2.6826 no . .
C12 H21 3.3249 no . .
C12 H25 3.3502 no . .
C12 H26 2.6360 no . .
C12 H28 2.8951 no . .
C12 H34 3.5552 no . .
C12 H36 2.7845 no . .
C13 H19 3.3237 no . .
C13 H20 2.6945 no . .
C13 H21 2.6617 no . .
C13 H22 2.7346 no . .
C13 H23 2.7289 no . .
C13 H24 3.3564 no . .
C13 H29 2.6104 no . .
C13 H30 3.2756 no . .
C13 H36 3.5256 no . .
C14 H22 2.9001 no . .
C14 H23 3.5339 no . .
C14 H35 3.5435 no . .
C14 H36 2.8991 no . .
C15 H22 3.5278 no . .
C15 H25 2.6148 no . .
C15 H26 3.2789 no . .
C15 H31 2.6517 no . .
C15 H32 2.6895 no . .
C15 H33 3.3231 no . .
C15 H34 3.3689 no . .
C15 H35 2.7418 no . .
C15 H36 2.7358 no . .
C16 H22 3.1046 no . .
C16 H25 3.2572 no . .
C16 H27 3.3745 no . .
C16 H28 2.7486 no . .
C17 H29 2.5720 no . .
C17 H30 2.7898 no . .
C17 H34 2.6486 no . .
C17 H35 2.6819 no . .
C17 H36 3.3103 no . .
C18 H22 2.7842 no . .
C18 H24 3.5592 no . .
C18 H28 2.8967 no . .
C18 H29 3.3652 no . .
C18 H30 2.6541 no . .
C18 H31 3.3152 no . .
C18 H32 2.6710 no . .
C18 H33 2.6473 no . .
C19 H37 2.7485 no . .
C19 H40 2.8216 no . .
C20 H15 2.9969 no . .
C20 H40 3.4174 no . .
C20 H41 3.3137 no . .
C21 H15 3.1473 no . .
C21 H41 2.4144 no . .
C22 H13 3.0949 no . .
C22 H15 3.1757 no . .
C22 H41 2.4743 no . .
C23 H37 2.5835 no . .
C23 H41 2.7568 no . .
C24 H38 2.6982 no . .
C24 H40 2.5652 no . .
C25 H19 3.1853 no . .
C25 H21 2.9672 no . .
C25 H40 2.5129 no . .
C26 H21 2.8919 no . .
C26 H40 2.7059 no . .
C27 H21 2.8315 no . .
C27 H41 3.2192 no . .
C28 H38 2.6855 no . .
C28 H41 2.7545 no . .
C29 H39 2.6203 no . .
C30 H4 3.3804 no . .
C30 H24 3.4074 no . .
C32 H18 3.5009 no . .
C32 H34 3.3435 no . .
C33 H34 3.5409 no . .
C33 H39 2.6306 no . .
C34 H1 2.9437 no . .
C34 H37 3.4285 no . .
C34 H38 3.5826 no . .
C35 H1 3.0033 no . .
C35 H3 3.5750 no . .
C35 H38 2.7087 no . .
C36 H1 3.0507 no . .
C36 H3 3.0010 no . .
C36 H38 2.6844 no . .
C37 H31 2.8388 no . .
C37 H37 3.4619 no . .
C37 H38 3.2428 no . .
C38 H31 2.8992 no . .
C38 H37 2.4592 no . .
C39 H31 3.0012 no . .
C39 H33 3.1532 no . .
C39 H37 2.4183 no . .
H1 H4 3.5250 no . .
H1 H5 3.5773 no . .
H1 H7 3.1453 no . .
H1 H8 2.4065 no . .
H1 H40 3.5387 no . .
H2 H4 2.9448 no . .
H2 H5 2.5409 no . .
H2 H6 3.5730 no . .
H2 H7 2.6940 no . .
H2 H8 2.8130 no . .
H3 H4 2.4499 no . .
H3 H5 2.9481 no . .
H3 H6 3.5212 no . .
H3 H8 3.4852 no . .
H4 H7 3.5331 no . .
H4 H16 3.1580 no . .
H4 H18 3.5197 no . .
H5 H7 2.4834 no . .
H5 H8 3.5483 no . .
H5 H9 3.2788 no . .
H6 H7 2.8532 no . .
H6 H9 2.3893 no . .
H6 H16 2.0894 no . .
H6 H18 3.1057 no . .
H7 H9 2.3204 no . .
H7 H10 2.3134 no . .
H7 H12 3.4929 no . .
H8 H9 2.8109 no . .
H8 H10 2.3061 no . .
H8 H11 3.4951 no . .
H8 H12 2.4217 no . .
H9 H11 2.3173 no . .
H9 H12 2.8062 no . .
H9 H16 2.2995 no . .
H9 H17 3.1821 no . .
H10 H11 2.3012 no . .
H10 H12 2.3073 no . .
H11 H14 2.6341 no . .
H11 H15 3.0888 no . .
H11 H16 2.8582 no . .
H11 H17 2.4621 no . .
H11 H18 3.5219 no . .
H12 H13 3.4661 no . .
H12 H14 2.8022 no . .
H12 H15 2.3764 no . .
H12 H17 3.5367 no . .
H13 H16 3.5175 no . .
H13 H17 2.9469 no . .
H13 H18 2.4563 no . .
H14 H16 3.5501 no . .
H14 H17 2.5155 no . .
H14 H18 2.9303 no . .
H15 H17 3.5605 no . .
H15 H18 3.5253 no . .
H19 H22 3.5264 no . .
H19 H23 2.9516 no . .
H19 H24 2.4541 no . .
H19 H25 3.4537 no . .
H20 H22 3.5651 no . .
H20 H23 2.5248 no . .
H20 H24 2.9315 no . .
H20 H25 2.8047 no . .
H20 H26 2.6307 no . .
H21 H23 3.5676 no . .
H21 H24 3.5253 no . .
H21 H25 2.3658 no . .
H21 H26 3.0772 no . .
H21 H38 3.4289 no . .
H22 H26 2.8787 no . .
H22 H28 2.3575 no . .
H22 H34 3.0791 no . .
H22 H35 3.5676 no . .
H22 H36 2.0250 no . .
H23 H25 3.5425 no . .
H23 H26 2.4725 no . .
H23 H28 3.2202 no . .
H23 H36 3.5666 no . .
H24 H26 3.5234 no . .
H24 H34 3.4778 no . .
H24 H36 3.0849 no . .
H25 H27 2.3207 no . .
H25 H28 2.8172 no . .
H25 H29 2.4042 no . .
H25 H30 3.4856 no . .
H26 H27 2.3217 no . .
H26 H28 2.3328 no . .
H26 H29 3.4814 no . .
H27 H29 2.3004 no . .
H27 H30 2.3025 no . .
H28 H29 2.8050 no . .
H28 H30 2.3142 no . .
H28 H35 3.2252 no . .
H28 H36 2.3545 no . .
H29 H31 2.3709 no . .
H29 H32 2.8134 no . .
H29 H33 3.4665 no . .
H29 H35 3.5591 no . .
H30 H31 3.0835 no . .
H30 H32 2.6444 no . .
H30 H34 3.5458 no . .
H30 H35 2.4964 no . .
H30 H36 2.8817 no . .
H31 H34 3.5242 no . .
H31 H35 3.5604 no . .
H31 H41 3.4235 no . .
H32 H34 2.9297 no . .
H32 H35 2.5145 no . .
H32 H36 3.5499 no . .
H33 H34 2.4532 no . .
H33 H35 2.9440 no . .
H33 H36 3.5161 no . .
H37 H41 2.3768 no . .
H38 H40 2.7097 no . .
F1 H20 3.0747 no . 1_455
F1 H23 2.7195 no . 1_455
F1 H26 3.3574 no . 1_455
F2 H26 2.8260 no . 1_455
F2 H38 2.9264 no . 3_656
F2 H40 2.6996 no . 3_656
F3 H17 3.3826 no . 2_645
F4 H2 3.1091 no . 2_655
F4 H5 2.9702 no . 2_655
F4 H7 2.7682 no . 2_655
F4 H22 3.5077 no . 1_455
F4 H28 3.0250 no . 1_455
F5 H5 3.3193 no . 4_555
F5 H6 2.8567 no . 4_555
F5 H7 3.4783 no . 4_555
F5 H9 2.5999 no . 4_555
F5 H27 3.1177 no . 1_455
F5 H28 2.9978 no . 1_455
F6 H5 3.2712 no . 4_555
F6 H7 2.8527 no . 2_655
F7 H11 3.0472 no . 2_645
F7 H14 3.4094 no . 2_645
F7 H17 3.2594 no . 2_645
F7 H39 3.0816 no . 2_745
F8 H11 3.0195 no . 2_645
F8 H17 2.8635 no . 2_645
F8 H25 2.9004 no . 3_756
F8 H26 3.0662 no . 3_756
F8 H27 3.4018 no . 3_756
F9 H25 3.0758 no . 3_756
F9 H39 2.6665 no . 2_745
F10 H4 3.5791 no . 4_555
F10 H6 3.1889 no . 4_555
F10 H16 2.9007 no . 4_555
F10 H18 3.0520 no . 4_555
F11 H20 2.9742 no . 3_756
F11 H39 3.4399 no . 4_555
F12 H39 2.9806 no . 4_555
F13 H10 3.1041 no . 1_655
F13 H11 3.0510 no . 1_655
F13 H12 2.8975 no . 1_655
F14 H10 3.4754 no . 1_655
F14 H11 3.0650 no . 1_655
F14 H25 3.4103 no . 4_554
F14 H27 3.2454 no . 4_554
F14 H29 2.8022 no . 4_554
F15 H29 2.9714 no . 4_554
F15 H30 3.5461 no . 4_554
F15 H34 3.3513 no . 2_745
F15 H35 2.7811 no . 2_745
F16 H19 2.9681 no . 2_755
F16 H20 2.8868 no . 2_755
F17 H8 2.6708 no . 2_655
F17 H12 3.4908 no . 2_655
F18 H8 2.8067 no . 2_655
F18 H10 2.8133 no . 2_655
F18 H12 3.2377 no . 2_655
C2 H14 3.3474 no . 2_645
C3 H41 3.1255 no . 4_554
C5 H27 3.2714 no . 4_454
C8 H2 3.3559 no . 2_655
C8 H22 3.5507 no . 1_455
C8 H23 3.3083 no . 1_455
C9 H40 3.3416 no . 2_655
C9 H41 3.5907 no . 4_554
C12 H12 3.5264 no . 1_655
C12 H14 3.4708 no . 1_655
C12 H15 3.1855 no . 1_655
C13 H37 3.4950 no . 1_655
C15 H32 3.4246 no . 3_766
C15 H35 3.5562 no . 3_766
C17 H30 3.3765 no . 3_766
C19 H26 3.5864 no . 1_455
C21 H23 3.5916 no . 1_455
C21 H26 3.3255 no . 1_455
C23 H7 3.3624 no . 2_655
C23 H28 3.5555 no . 1_455
C24 H11 3.5926 no . 2_645
C24 H17 3.4954 no . 2_645
C24 H25 3.5656 no . 3_756
C24 H39 3.4452 no . 2_745
C29 H29 3.4656 no . 4_554
C33 H8 3.2968 no . 2_655
C35 H17 2.9907 no . 2_645
C36 H17 3.4534 no . 2_645
C38 H6 3.1136 no . 4_555
H1 H14 3.2895 no . 2_645
H1 H17 3.2791 no . 2_645
H2 F4 3.1091 no . 2_645
H2 C8 3.3559 no . 2_645
H2 H13 3.2828 no . 2_645
H2 H14 2.5951 no . 2_645
H4 F10 3.5791 no . 4_554
H4 H41 3.3358 no . 4_554
H5 F4 2.9702 no . 2_645
H5 F5 3.3193 no . 4_554
H5 F6 3.2712 no . 4_554
H5 H41 3.3545 no . 4_554
H6 F5 2.8567 no . 4_554
H6 F10 3.1889 no . 4_554
H6 C38 3.1136 no . 4_554
H6 H41 2.3105 no . 4_554
H7 F4 2.7682 no . 2_645
H7 F5 3.4783 no . 4_554
H7 F6 2.8527 no . 2_645
H7 C23 3.3624 no . 2_645
H8 F17 2.6708 no . 2_645
H8 F18 2.8067 no . 2_645
H8 C33 3.2968 no . 2_645
H9 F5 2.5999 no . 4_554
H9 H27 2.8576 no . 4_454
H9 H41 3.5498 no . 4_554
H10 F13 3.1041 no . 1_455
H10 F14 3.4754 no . 1_455
H10 F18 2.8133 no . 2_645
H10 H27 2.8293 no . 4_454
H11 F7 3.0472 no . 2_655
H11 F8 3.0195 no . 2_655
H11 F13 3.0510 no . 1_455
H11 F14 3.0650 no . 1_455
H11 C24 3.5926 no . 2_655
H12 F13 2.8975 no . 1_455
H12 F17 3.4908 no . 2_645
H12 F18 3.2377 no . 2_645
H12 C12 3.5264 no . 1_455
H12 H23 3.0429 no . 1_455
H12 H24 3.1769 no . 1_455
H13 H2 3.2828 no . 2_655
H14 F7 3.4094 no . 2_655
H14 C2 3.3474 no . 2_655
H14 C12 3.4708 no . 1_455
H14 H1 3.2895 no . 2_655
H14 H2 2.5951 no . 2_655
H14 H22 3.0904 no . 1_455
H14 H23 3.2458 no . 1_455
H14 H24 3.5187 no . 1_455
H15 C12 3.1855 no . 1_455
H15 H22 3.1056 no . 1_455
H15 H23 2.5532 no . 1_455
H15 H24 3.4479 no . 1_455
H16 F10 2.9007 no . 4_554
H16 H40 3.4107 no . 2_655
H16 H41 2.7015 no . 4_554
H17 F3 3.3826 no . 2_655
H17 F7 3.2594 no . 2_655
H17 F8 2.8635 no . 2_655
H17 C24 3.4954 no . 2_655
H17 C35 2.9907 no . 2_655
H17 C36 3.4534 no . 2_655
H17 H1 3.2791 no . 2_655
H17 H40 2.5523 no . 2_655
H18 F10 3.0520 no . 4_554
H19 F16 2.9681 no . 2_745
H20 F1 3.0747 no . 1_655
H20 F11 2.9742 no . 3_756
H20 F16 2.8868 no . 2_745
H20 H38 3.1583 no . 3_756
H21 H38 3.5805 no . 3_756
H22 F4 3.5077 no . 1_655
H22 C8 3.5507 no . 1_655
H22 H14 3.0904 no . 1_655
H22 H15 3.1056 no . 1_655
H23 F1 2.7195 no . 1_655
H23 C8 3.3083 no . 1_655
H23 C21 3.5916 no . 1_655
H23 H12 3.0429 no . 1_655
H23 H14 3.2458 no . 1_655
H23 H15 2.5532 no . 1_655
H23 H37 3.5377 no . 1_655
H24 H12 3.1769 no . 1_655
H24 H14 3.5187 no . 1_655
H24 H15 3.4479 no . 1_655
H25 F8 2.9004 no . 3_756
H25 F9 3.0758 no . 3_756
H25 F14 3.4103 no . 4_555
H25 C24 3.5656 no . 3_756
H25 H38 3.4221 no . 3_756
H26 F1 3.3574 no . 1_655
H26 F2 2.8260 no . 1_655
H26 F8 3.0662 no . 3_756
H26 C19 3.5864 no . 1_655
H26 C21 3.3255 no . 1_655
H26 H37 2.6533 no . 1_655
H26 H38 3.3705 no . 3_756
H27 F5 3.1177 no . 1_655
H27 F8 3.4018 no . 3_756
H27 F14 3.2454 no . 4_555
H27 C5 3.2714 no . 4_655
H27 H9 2.8576 no . 4_655
H27 H10 2.8293 no . 4_655
H27 H37 3.4779 no . 1_655
H28 F4 3.0250 no . 1_655
H28 F5 2.9978 no . 1_655
H28 C23 3.5555 no . 1_655
H28 H37 3.3632 no . 1_655
H29 F14 2.8022 no . 4_555
H29 F15 2.9714 no . 4_555
H29 C29 3.4656 no . 4_555
H29 H35 3.4723 no . 3_766
H30 F15 3.5461 no . 4_555
H30 C17 3.3765 no . 3_766
H30 H30 3.3521 no . 3_766
H30 H32 2.4641 no . 3_766
H30 H35 2.8347 no . 3_766
H32 C15 3.4246 no . 3_766
H32 H30 2.4641 no . 3_766
H32 H35 3.1261 no . 3_766
H34 F15 3.3513 no . 2_755
H35 F15 2.7811 no . 2_755
H35 C15 3.5562 no . 3_766
H35 H29 3.4723 no . 3_766
H35 H30 2.8347 no . 3_766
H35 H32 3.1261 no . 3_766
H37 C13 3.4950 no . 1_455
H37 H23 3.5377 no . 1_455
H37 H26 2.6533 no . 1_455
H37 H27 3.4779 no . 1_455
H37 H28 3.3632 no . 1_455
H38 F2 2.9264 no . 3_656
H38 H20 3.1583 no . 3_756
H38 H21 3.5805 no . 3_756
H38 H25 3.4221 no . 3_756
H38 H26 3.3705 no . 3_756
H39 F7 3.0816 no . 2_755
H39 F9 2.6665 no . 2_755
H39 F11 3.4399 no . 4_554
H39 F12 2.9806 no . 4_554
H39 C24 3.4452 no . 2_755
H40 F2 2.6996 no . 3_656
H40 C9 3.3416 no . 2_645
H40 H16 3.4107 no . 2_645
H40 H17 2.5523 no . 2_645
H41 C3 3.1255 no . 4_555
H41 C9 3.5907 no . 4_555
H41 H4 3.3358 no . 4_555
H41 H5 3.3545 no . 4_555
H41 H6 2.3105 no . 4_555
H41 H9 3.5498 no . 4_555
H41 H16 2.7015 no . 4_555

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 978182'
data_General
_audit_creation_date             2013-12-19
_audit_creation_method           'by CrystalStructure 4.0'

#==============================================================================
# SUBMISSION DETAILS 

_publ_contact_author_name        ' Takayuki Ishida '
_publ_contact_author_address     
;
Department of Engineering Science, The University of 
Electro-Communications, Chofu, Tokyo 182-8585, Japan
;

_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_requested_journal          ' Dalton Trans. '

_publ_author_name                
;
Rina Murakami
Takeshi Nakamura
Takayuki Ishida
;

_publ_section_references         
;
    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Larson, A. C. (1970), Crystallographic Computing, 291-294.
    ed F. R. Ahmed, Munksgaard, Copenhagen.
;

#==============================================================================

data_[Y(hfac)3(TEMPO)2]

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H39 F18 N2 O8 Y'
_chemical_formula_moiety         'C33 H39 F18 N2 O8 Y'
_chemical_formula_weight         1022.56
_chemical_melting_point          401

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.968(6)
_cell_length_b                   16.162(9)
_cell_length_c                   22.260(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.08(4)
_cell_angle_gamma                90.0000
_cell_volume                     4305(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30892
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064.00
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            42633
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             9714
_reflns_number_gt                6202
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.0672
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9714
_refine_ls_number_parameters     657
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0005Fo² + 2.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.970
_refine_diff_density_min         -2.290
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       229(26)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Y Y -2.796 3.567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.75081(3) 0.21014(3) 0.34098(2) 0.02041(11) Uani 1.0 4 d . . .
F1 F 0.3671(3) 0.0747(2) 0.37828(14) 0.0621(11) Uani 1.0 4 d . . .
F2 F 0.4052(5) 0.0862(3) 0.47086(19) 0.118(2) Uani 1.0 4 d . . .
F3 F 0.4787(6) -0.0022(3) 0.4238(3) 0.147(3) Uani 1.0 4 d . . .
F4 F 0.4429(3) 0.4007(3) 0.41594(14) 0.0832(14) Uani 1.0 4 d . . .
F5 F 0.4599(3) 0.3590(2) 0.50707(12) 0.0496(10) Uani 1.0 4 d . . .
F6 F 0.5869(3) 0.43184(19) 0.46709(14) 0.0592(11) Uani 1.0 4 d . . .
F7 F 0.8151(4) -0.0872(2) 0.31571(15) 0.0767(13) Uani 1.0 4 d . . .
F8 F 0.7581(3) -0.1246(2) 0.40210(15) 0.0673(12) Uani 1.0 4 d . . .
F9 F 0.9216(3) -0.0820(3) 0.39114(17) 0.0778(13) Uani 1.0 4 d . . .
F10 F 0.6997(4) 0.1658(4) 0.5707(3) 0.128(2) Uani 1.0 4 d . . .
F11 F 0.8006(4) 0.0699(3) 0.5672(3) 0.146(3) Uani 1.0 4 d . . .
F12 F 0.8731(3) 0.1849(3) 0.55920(13) 0.0666(12) Uani 1.0 4 d . . .
F13 F 1.0786(3) 0.1502(3) 0.21629(14) 0.0703(12) Uani 1.0 4 d . . .
F14 F 1.0508(3) 0.23377(17) 0.14465(12) 0.0448(9) Uani 1.0 4 d . . .
F15 F 0.9466(3) 0.1279(3) 0.15189(17) 0.0813(13) Uani 1.0 4 d . . .
F16 F 0.8932(5) 0.4835(3) 0.2018(2) 0.1228(19) Uani 1.0 4 d . . .
F17 F 0.7152(4) 0.4687(3) 0.21150(16) 0.0934(15) Uani 1.0 4 d . . .
F18 F 0.8189(3) 0.49737(18) 0.28775(15) 0.0635(12) Uani 1.0 4 d . . .
O1 O 0.6357(3) 0.19904(19) 0.25806(12) 0.0313(9) Uani 1.0 4 d . . .
O2 O 0.9230(3) 0.26485(19) 0.36956(12) 0.0303(9) Uani 1.0 4 d . . .
O3 O 0.5903(3) 0.13715(19) 0.37114(13) 0.0266(9) Uani 1.0 4 d . . .
O4 O 0.6379(3) 0.30274(18) 0.39256(12) 0.0272(9) Uani 1.0 4 d . . .
O5 O 0.7986(3) 0.07087(19) 0.34839(13) 0.0321(9) Uani 1.0 4 d . . .
O6 O 0.7794(3) 0.18205(19) 0.44378(14) 0.0295(9) Uani 1.0 4 d . . .
O7 O 0.8700(3) 0.18510(17) 0.26107(12) 0.0249(8) Uani 1.0 4 d . . .
O8 O 0.7670(3) 0.33641(17) 0.29134(13) 0.0269(9) Uani 1.0 4 d . . .
N1 N 0.5462(3) 0.1755(3) 0.22890(15) 0.0311(11) Uani 1.0 4 d . . .
N2 N 0.9975(3) 0.2777(3) 0.41138(15) 0.0301(11) Uani 1.0 4 d . . .
C1 C 0.5594(4) 0.1006(4) 0.1909(3) 0.0456(17) Uani 1.0 4 d . . .
C2 C 0.6202(5) 0.0356(4) 0.2284(3) 0.066(2) Uani 1.0 4 d . . .
C3 C 0.6296(5) 0.1238(5) 0.1367(3) 0.065(2) Uani 1.0 4 d . . .
C4 C 0.4419(5) 0.0703(4) 0.1720(3) 0.062(2) Uani 1.0 4 d . . .
C5 C 0.3626(5) 0.1374(5) 0.1510(3) 0.060(2) Uani 1.0 4 d . . .
C6 C 0.3490(4) 0.1994(4) 0.2005(2) 0.0437(16) Uani 1.0 4 d . . .
C7 C 0.4591(4) 0.2414(3) 0.2201(2) 0.0341(14) Uani 1.0 4 d . . .
C8 C 0.4441(4) 0.2854(4) 0.2793(2) 0.0425(15) Uani 1.0 4 d . . .
C9 C 0.4986(5) 0.3034(4) 0.1732(3) 0.0551(18) Uani 1.0 4 d . . .
C10 C 1.0966(4) 0.2210(4) 0.4112(2) 0.0419(15) Uani 1.0 4 d . . .
C11 C 1.0548(5) 0.1343(4) 0.4006(3) 0.0513(18) Uani 1.0 4 d . . .
C12 C 1.1723(5) 0.2466(5) 0.3592(3) 0.067(2) Uani 1.0 4 d . . .
C13 C 1.1562(4) 0.2274(4) 0.4723(3) 0.0539(19) Uani 1.0 4 d . . .
C14 C 1.1760(5) 0.3147(5) 0.4936(3) 0.066(2) Uani 1.0 4 d . . .
C15 C 1.0637(5) 0.3579(4) 0.4986(3) 0.0516(18) Uani 1.0 4 d . . .
C16 C 0.9970(5) 0.3617(4) 0.4400(3) 0.0428(16) Uani 1.0 4 d . . .
C17 C 0.8762(5) 0.3846(4) 0.4516(3) 0.0531(19) Uani 1.0 4 d . . .
C18 C 1.0449(6) 0.4246(4) 0.3958(3) 0.073(3) Uani 1.0 4 d . . .
C19 C 0.4471(4) 0.0687(4) 0.4198(3) 0.0424(17) Uani 1.0 4 d . . .
C20 C 0.5193(6) 0.1487(5) 0.4115(3) 0.028(2) Uani 0.660(5) 4 d . . .
C21 C 0.4990(6) 0.2220(4) 0.4418(3) 0.0276(19) Uani 0.660(5) 4 d . . .
C22 C 0.5544(7) 0.2952(5) 0.4280(3) 0.026(2) Uani 0.660(5) 4 d . . .
C23 C 0.5155(4) 0.3718(4) 0.4566(2) 0.0376(15) Uani 1.0 4 d . . .
C24 C 0.8192(5) -0.0699(4) 0.3737(3) 0.0414(16) Uani 1.0 4 d . . .
C25 C 0.8022(6) 0.0237(4) 0.3946(3) 0.0251(19) Uani 0.660(5) 4 d . . .
C26 C 0.7940(6) 0.0411(5) 0.4560(3) 0.0271(19) Uani 0.660(5) 4 d . . .
C27 C 0.7854(5) 0.1218(5) 0.4763(3) 0.0241(19) Uani 0.660(5) 4 d . . .
C28 C 0.7832(4) 0.1408(4) 0.54374(19) 0.0339(14) Uani 1.0 4 d . . .
C29 C 0.9978(4) 0.1859(3) 0.1836(2) 0.0337(14) Uani 1.0 4 d . . .
C30 C 0.9157(4) 0.2311(3) 0.22346(18) 0.0228(12) Uani 1.0 4 d . . .
C31 C 0.9028(4) 0.3153(3) 0.2154(2) 0.0316(13) Uani 1.0 4 d . . .
C32 C 0.8289(4) 0.3611(3) 0.2501(2) 0.0305(13) Uani 1.0 4 d . . .
C33 C 0.8144(6) 0.4543(4) 0.2370(3) 0.056(2) Uani 1.0 4 d . . .
C34 C 0.5705(10) 0.0695(8) 0.3885(6) 0.025(4) Uani 0.340(5) 4 d . . .
C35 C 0.6421(10) -0.0002(8) 0.3924(6) 0.023(4) Uani 0.340(5) 4 d . . .
C36 C 0.7460(11) 0.0044(8) 0.3656(6) 0.020(4) Uani 0.340(5) 4 d . . .
C37 C 0.7338(10) 0.1905(8) 0.4864(6) 0.020(4) Uani 0.340(5) 4 d . . .
C38 C 0.6455(10) 0.2453(8) 0.4934(6) 0.024(4) Uani 0.340(5) 4 d . . .
C39 C 0.6126(13) 0.2978(8) 0.4470(6) 0.023(4) Uani 0.340(5) 4 d . . .
H1 H 0.5870 -0.0176 0.2212 0.0798 Uiso 1.0 4 calc R . .
H2 H 0.6973 0.0343 0.2173 0.0798 Uiso 1.0 4 calc R . .
H3 H 0.6152 0.0491 0.2703 0.0799 Uiso 1.0 4 calc R . .
H4 H 0.7016 0.1431 0.1503 0.0778 Uiso 1.0 4 calc R . .
H5 H 0.6389 0.0761 0.1116 0.0778 Uiso 1.0 4 calc R . .
H6 H 0.5926 0.1667 0.1141 0.0778 Uiso 1.0 4 calc R . .
H7 H 0.4486 0.0312 0.1392 0.0743 Uiso 1.0 4 calc R . .
H8 H 0.4078 0.0432 0.2059 0.0743 Uiso 1.0 4 calc R . .
H9 H 0.3925 0.1649 0.1160 0.0724 Uiso 1.0 4 calc R . .
H10 H 0.2904 0.1135 0.1407 0.0724 Uiso 1.0 4 calc R . .
H11 H 0.2965 0.2410 0.1861 0.0524 Uiso 1.0 4 calc R . .
H12 H 0.3177 0.1705 0.2344 0.0523 Uiso 1.0 4 calc R . .
H13 H 0.4568 0.2472 0.3117 0.0511 Uiso 1.0 4 calc R . .
H14 H 0.4967 0.3301 0.2825 0.0510 Uiso 1.0 4 calc R . .
H15 H 0.3695 0.3069 0.2812 0.0511 Uiso 1.0 4 calc R . .
H16 H 0.5102 0.2753 0.1358 0.0660 Uiso 1.0 4 calc R . .
H17 H 0.4430 0.3457 0.1674 0.0662 Uiso 1.0 4 calc R . .
H18 H 0.5674 0.3283 0.1867 0.0662 Uiso 1.0 4 calc R . .
H19 H 1.0157 0.1317 0.3625 0.0616 Uiso 1.0 4 calc R . .
H20 H 1.1170 0.0968 0.4003 0.0615 Uiso 1.0 4 calc R . .
H21 H 1.0051 0.1189 0.4320 0.0615 Uiso 1.0 4 calc R . .
H22 H 1.1964 0.3028 0.3648 0.0810 Uiso 1.0 4 calc R . .
H23 H 1.2364 0.2109 0.3583 0.0810 Uiso 1.0 4 calc R . .
H24 H 1.1313 0.2420 0.3218 0.0809 Uiso 1.0 4 calc R . .
H25 H 1.1115 0.2001 0.5023 0.0646 Uiso 1.0 4 calc R . .
H26 H 1.2285 0.2006 0.4702 0.0646 Uiso 1.0 4 calc R . .
H27 H 1.2142 0.3132 0.5324 0.0788 Uiso 1.0 4 calc R . .
H28 H 1.2224 0.3430 0.4648 0.0787 Uiso 1.0 4 calc R . .
H29 H 1.0192 0.3287 0.5278 0.0618 Uiso 1.0 4 calc R . .
H30 H 1.0767 0.4142 0.5122 0.0619 Uiso 1.0 4 calc R . .
H31 H 0.8442 0.3445 0.4780 0.0638 Uiso 1.0 4 calc R . .
H32 H 0.8733 0.4383 0.4700 0.0637 Uiso 1.0 4 calc R . .
H33 H 0.8348 0.3855 0.4143 0.0638 Uiso 1.0 4 calc R . .
H34 H 0.9996 0.4253 0.3597 0.0874 Uiso 1.0 4 calc R . .
H35 H 1.0451 0.4786 0.4137 0.0874 Uiso 1.0 4 calc R . .
H36 H 1.1199 0.4092 0.3862 0.0873 Uiso 1.0 4 calc R . .
H37 H 0.4470 0.2223 0.4723 0.0331 Uiso 0.66 4 calc R . .
H38 H 0.7943 -0.0022 0.4836 0.0326 Uiso 0.66 4 calc R . .
H39 H 0.9440 0.3421 0.1862 0.0382 Uiso 1.0 4 calc R . .
H40 H 0.6200 -0.0479 0.4123 0.0281 Uiso 0.34 4 calc R . .
H41 H 0.6080 0.2468 0.5296 0.0289 Uiso 0.34 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied to the hfac configuration. 
A trifluoromethyl rotational disorder still remained.      
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Y1 O1 2.289(3) yes . .
Y1 O2 2.321(3) yes . .
Y1 O3 2.362(3) yes . .
Y1 O4 2.333(3) yes . .
Y1 O5 2.327(4) yes . .
Y1 O6 2.352(4) yes . .
Y1 O7 2.337(3) yes . .
Y1 O8 2.330(3) yes . .
F1 C19 1.321(6) yes . .
F2 C19 1.282(7) yes . .
F3 C19 1.210(8) yes . .
F4 C23 1.327(6) yes . .
F5 C23 1.334(6) yes . .
F6 C23 1.311(6) yes . .
F7 C24 1.320(7) yes . .
F8 C24 1.317(7) yes . .
F9 C24 1.294(6) yes . .
F10 C28 1.243(7) yes . .
F11 C28 1.273(7) yes . .
F12 C28 1.332(6) yes . .
F13 C29 1.331(6) yes . .
F14 C29 1.331(6) yes . .
F15 C29 1.317(6) yes . .
F16 C33 1.325(8) yes . .
F17 C33 1.328(8) yes . .
F18 C33 1.326(7) yes . .
O1 N1 1.299(5) yes . .
O2 N2 1.293(5) yes . .
O3 C20 1.263(8) yes . .
O3 C34 1.184(13) yes . .
O4 C22 1.291(8) yes . .
O4 C39 1.257(14) yes . .
O5 C25 1.280(8) yes . .
O5 C36 1.306(13) yes . .
O6 C27 1.215(8) yes . .
O6 C37 1.113(13) yes . .
O7 C30 1.253(5) yes . .
O8 C32 1.255(6) yes . .
N1 C1 1.488(7) yes . .
N1 C7 1.501(6) yes . .
N2 C10 1.500(6) yes . .
N2 C16 1.500(7) yes . .
C1 C2 1.518(8) yes . .
C1 C3 1.530(8) yes . .
C1 C4 1.540(8) yes . .
C4 C5 1.510(9) yes . .
C5 C6 1.500(8) yes . .
C6 C7 1.538(7) yes . .
C7 C8 1.510(7) yes . .
C7 C9 1.529(8) yes . .
C10 C11 1.505(8) yes . .
C10 C12 1.541(8) yes . .
C10 C13 1.528(7) yes . .
C13 C14 1.505(10) yes . .
C14 C15 1.521(8) yes . .
C15 C16 1.517(8) yes . .
C16 C17 1.519(8) yes . .
C16 C18 1.534(9) yes . .
C19 C20 1.568(9) yes . .
C19 C34 1.646(13) yes . .
C20 C21 1.387(10) yes . .
C20 C34 1.513(14) yes . .
C21 C22 1.392(11) yes . .
C22 C23 1.472(10) yes . .
C23 C39 1.684(15) yes . .
C24 C25 1.598(9) yes . .
C24 C36 1.495(14) yes . .
C25 C26 1.401(10) yes . .
C25 C36 0.975(15) yes . .
C26 C27 1.384(10) yes . .
C27 C28 1.533(8) yes . .
C27 C37 1.294(14) yes . .
C28 C37 1.611(13) yes . .
C29 C30 1.523(7) yes . .
C30 C31 1.381(6) yes . .
C31 C32 1.398(7) yes . .
C32 C33 1.544(8) yes . .
C34 C35 1.418(17) yes . .
C35 C36 1.392(18) yes . .
C37 C38 1.389(17) yes . .
C38 C39 1.388(18) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.970 no . .
C4 H8 0.970 no . .
C5 H9 0.970 no . .
C5 H10 0.970 no . .
C6 H11 0.970 no . .
C6 H12 0.970 no . .
C8 H13 0.960 no . .
C8 H14 0.960 no . .
C8 H15 0.960 no . .
C9 H16 0.960 no . .
C9 H17 0.960 no . .
C9 H18 0.960 no . .
C11 H19 0.960 no . .
C11 H20 0.960 no . .
C11 H21 0.960 no . .
C12 H22 0.960 no . .
C12 H23 0.960 no . .
C12 H24 0.960 no . .
C13 H25 0.970 no . .
C13 H26 0.970 no . .
C14 H27 0.970 no . .
C14 H28 0.970 no . .
C15 H29 0.970 no . .
C15 H30 0.970 no . .
C17 H31 0.960 no . .
C17 H32 0.960 no . .
C17 H33 0.960 no . .
C18 H34 0.960 no . .
C18 H35 0.960 no . .
C18 H36 0.960 no . .
C21 H37 0.930 no . .
C26 H38 0.930 no . .
C31 H39 0.930 no . .
C35 H40 0.930 no . .
C38 H41 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Y1 O2 140.24(11) yes . . .
O1 Y1 O3 73.13(11) yes . . .
O1 Y1 O4 95.85(11) yes . . .
O1 Y1 O5 97.16(11) yes . . .
O1 Y1 O6 147.55(11) yes . . .
O1 Y1 O7 74.90(11) yes . . .
O1 Y1 O8 74.95(11) yes . . .
O2 Y1 O3 146.63(10) yes . . .
O2 Y1 O4 98.06(11) yes . . .
O2 Y1 O5 97.66(11) yes . . .
O2 Y1 O6 72.21(11) yes . . .
O2 Y1 O7 73.90(10) yes . . .
O2 Y1 O8 73.45(11) yes . . .
O3 Y1 O4 72.48(11) yes . . .
O3 Y1 O5 72.35(11) yes . . .
O3 Y1 O6 74.42(11) yes . . .
O3 Y1 O7 129.89(11) yes . . .
O3 Y1 O8 130.33(11) yes . . .
O4 Y1 O5 136.83(11) yes . . .
O4 Y1 O6 73.74(11) yes . . .
O4 Y1 O7 148.59(10) yes . . .
O4 Y1 O8 74.07(11) yes . . .
O5 Y1 O6 73.34(11) yes . . .
O5 Y1 O7 74.56(10) yes . . .
O5 Y1 O8 149.10(11) yes . . .
O6 Y1 O7 128.86(11) yes . . .
O6 Y1 O8 128.21(11) yes . . .
O7 Y1 O8 74.54(10) yes . . .
Y1 O1 N1 154.7(3) yes . . .
Y1 O2 N2 148.8(3) yes . . .
Y1 O3 C20 133.7(4) yes . . .
Y1 O3 C34 136.2(6) yes . . .
C20 O3 C34 76.3(7) yes . . .
Y1 O4 C22 134.6(4) yes . . .
Y1 O4 C39 125.9(7) yes . . .
Y1 O5 C25 129.6(4) yes . . .
Y1 O5 C36 134.2(6) yes . . .
Y1 O6 C27 137.7(4) yes . . .
Y1 O6 C37 137.8(7) yes . . .
C27 O6 C37 67.4(7) yes . . .
Y1 O7 C30 133.3(3) yes . . .
Y1 O8 C32 132.9(3) yes . . .
O1 N1 C1 115.3(4) yes . . .
O1 N1 C7 115.0(4) yes . . .
C1 N1 C7 125.8(4) yes . . .
O2 N2 C10 115.7(4) yes . . .
O2 N2 C16 116.3(4) yes . . .
C10 N2 C16 124.4(4) yes . . .
N1 C1 C2 107.7(5) yes . . .
N1 C1 C3 108.3(5) yes . . .
N1 C1 C4 107.9(4) yes . . .
C2 C1 C3 109.8(5) yes . . .
C2 C1 C4 110.9(5) yes . . .
C3 C1 C4 112.0(5) yes . . .
C1 C4 C5 115.0(5) yes . . .
C4 C5 C6 109.2(5) yes . . .
C5 C6 C7 113.6(4) yes . . .
N1 C7 C6 108.3(4) yes . . .
N1 C7 C8 108.3(4) yes . . .
N1 C7 C9 109.4(4) yes . . .
C6 C7 C8 109.9(4) yes . . .
C6 C7 C9 111.6(4) yes . . .
C8 C7 C9 109.3(5) yes . . .
N2 C10 C11 108.0(4) yes . . .
N2 C10 C12 108.3(5) yes . . .
N2 C10 C13 108.2(4) yes . . .
C11 C10 C12 109.3(5) yes . . .
C11 C10 C13 110.6(5) yes . . .
C12 C10 C13 112.3(4) yes . . .
C10 C13 C14 114.4(5) yes . . .
C13 C14 C15 108.6(5) yes . . .
C14 C15 C16 114.0(5) yes . . .
N2 C16 C15 108.8(4) yes . . .
N2 C16 C17 107.7(4) yes . . .
N2 C16 C18 108.8(5) yes . . .
C15 C16 C17 110.5(5) yes . . .
C15 C16 C18 112.4(5) yes . . .
C17 C16 C18 108.4(5) yes . . .
F1 C19 F2 108.3(5) yes . . .
F1 C19 F3 110.0(6) yes . . .
F1 C19 C20 104.5(5) yes . . .
F1 C19 C34 110.3(6) yes . . .
F2 C19 F3 105.7(6) yes . . .
F2 C19 C20 98.5(5) yes . . .
F2 C19 C34 138.0(7) yes . . .
F3 C19 C20 128.1(6) yes . . .
F3 C19 C34 75.9(6) yes . . .
C20 C19 C34 56.1(6) yes . . .
O3 C20 C19 110.0(6) yes . . .
O3 C20 C21 126.8(6) yes . . .
O3 C20 C34 49.5(6) yes . . .
C19 C20 C21 123.0(6) yes . . .
C19 C20 C34 64.6(6) yes . . .
C21 C20 C34 164.4(8) yes . . .
C20 C21 C22 122.0(7) yes . . .
O4 C22 C21 126.4(7) yes . . .
O4 C22 C23 116.0(6) yes . . .
C21 C22 C23 117.6(6) yes . . .
F4 C23 F5 107.3(4) yes . . .
F4 C23 F6 106.2(5) yes . . .
F4 C23 C22 102.1(5) yes . . .
F4 C23 C39 127.4(6) yes . . .
F5 C23 F6 107.4(4) yes . . .
F5 C23 C22 113.5(5) yes . . .
F5 C23 C39 110.6(6) yes . . .
F6 C23 C22 119.3(5) yes . . .
F6 C23 C39 95.7(6) yes . . .
F7 C24 F8 108.5(5) yes . . .
F7 C24 F9 106.2(5) yes . . .
F7 C24 C25 118.9(5) yes . . .
F7 C24 C36 92.4(6) yes . . .
F8 C24 F9 106.6(5) yes . . .
F8 C24 C25 114.9(5) yes . . .
F8 C24 C36 105.5(6) yes . . .
F9 C24 C25 100.3(5) yes . . .
F9 C24 C36 134.9(7) yes . . .
O5 C25 C24 109.4(6) yes . . .
O5 C25 C26 131.6(6) yes . . .
O5 C25 C36 69.3(9) yes . . .
C24 C25 C26 119.1(6) yes . . .
C24 C25 C36 66.0(9) yes . . .
C26 C25 C36 130.5(10) yes . . .
C25 C26 C27 120.9(6) yes . . .
O6 C27 C26 124.4(6) yes . . .
O6 C27 C28 114.9(6) yes . . .
O6 C27 C37 52.5(7) yes . . .
C26 C27 C28 120.7(6) yes . . .
C26 C27 C37 154.8(8) yes . . .
C28 C27 C37 68.9(7) yes . . .
F10 C28 F11 102.9(5) yes . . .
F10 C28 F12 110.8(5) yes . . .
F10 C28 C27 124.5(5) yes . . .
F10 C28 C37 86.2(6) yes . . .
F11 C28 F12 104.5(5) yes . . .
F11 C28 C27 102.4(5) yes . . .
F11 C28 C37 145.9(7) yes . . .
F12 C28 C27 109.4(4) yes . . .
F12 C28 C37 102.7(6) yes . . .
C27 C28 C37 48.5(6) yes . . .
F13 C29 F14 105.0(4) yes . . .
F13 C29 F15 108.1(4) yes . . .
F13 C29 C30 111.0(4) yes . . .
F14 C29 F15 106.7(4) yes . . .
F14 C29 C30 114.9(4) yes . . .
F15 C29 C30 110.7(4) yes . . .
O7 C30 C29 113.5(4) yes . . .
O7 C30 C31 128.5(4) yes . . .
C29 C30 C31 117.9(4) yes . . .
C30 C31 C32 121.3(4) yes . . .
O8 C32 C31 128.6(5) yes . . .
O8 C32 C33 112.5(5) yes . . .
C31 C32 C33 118.8(5) yes . . .
F16 C33 F17 109.0(5) yes . . .
F16 C33 F18 107.5(5) yes . . .
F16 C33 C32 112.3(5) yes . . .
F17 C33 F18 107.1(5) yes . . .
F17 C33 C32 110.4(5) yes . . .
F18 C33 C32 110.4(5) yes . . .
O3 C34 C19 109.4(9) yes . . .
O3 C34 C20 54.2(6) yes . . .
O3 C34 C35 129.0(11) yes . . .
C19 C34 C20 59.3(6) yes . . .
C19 C34 C35 120.9(10) yes . . .
C20 C34 C35 154.2(11) yes . . .
C34 C35 C36 118.3(11) yes . . .
O5 C36 C24 114.3(10) yes . . .
O5 C36 C25 66.4(9) yes . . .
O5 C36 C35 127.5(11) yes . . .
C24 C36 C25 77.5(9) yes . . .
C24 C36 C35 115.6(10) yes . . .
C25 C36 C35 110.2(13) yes . . .
O6 C37 C27 60.1(7) yes . . .
O6 C37 C28 115.8(9) yes . . .
O6 C37 C38 124.1(11) yes . . .
C27 C37 C28 62.6(6) yes . . .
C27 C37 C38 159.0(12) yes . . .
C28 C37 C38 119.9(10) yes . . .
C37 C38 C39 120.8(12) yes . . .
O4 C39 C23 104.9(9) yes . . .
O4 C39 C38 133.3(13) yes . . .
C23 C39 C38 121.8(11) yes . . .
C1 C2 H1 109.609 no . . .
C1 C2 H2 109.017 no . . .
C1 C2 H3 109.865 no . . .
H1 C2 H2 109.444 no . . .
H1 C2 H3 109.446 no . . .
H2 C2 H3 109.444 no . . .
C1 C3 H4 109.447 no . . .
C1 C3 H5 109.463 no . . .
C1 C3 H6 109.591 no . . .
H4 C3 H5 109.442 no . . .
H4 C3 H6 109.444 no . . .
H5 C3 H6 109.440 no . . .
C1 C4 H7 108.950 no . . .
C1 C4 H8 108.978 no . . .
C5 C4 H7 107.224 no . . .
C5 C4 H8 107.130 no . . .
H7 C4 H8 109.463 no . . .
C4 C5 H9 109.689 no . . .
C4 C5 H10 109.772 no . . .
C6 C5 H9 109.258 no . . .
C6 C5 H10 109.394 no . . .
H9 C5 H10 109.500 no . . .
C5 C6 H11 107.399 no . . .
C5 C6 H12 107.302 no . . .
C7 C6 H11 109.564 no . . .
C7 C6 H12 109.493 no . . .
H11 C6 H12 109.439 no . . .
C7 C8 H13 109.527 no . . .
C7 C8 H14 109.289 no . . .
C7 C8 H15 109.680 no . . .
H13 C8 H14 109.450 no . . .
H13 C8 H15 109.443 no . . .
H14 C8 H15 109.439 no . . .
C7 C9 H16 109.504 no . . .
C7 C9 H17 109.550 no . . .
C7 C9 H18 109.443 no . . .
H16 C9 H17 109.446 no . . .
H16 C9 H18 109.443 no . . .
H17 C9 H18 109.442 no . . .
C10 C11 H19 109.469 no . . .
C10 C11 H20 109.460 no . . .
C10 C11 H21 109.570 no . . .
H19 C11 H20 109.444 no . . .
H19 C11 H21 109.444 no . . .
H20 C11 H21 109.440 no . . .
C10 C12 H22 109.580 no . . .
C10 C12 H23 109.560 no . . .
C10 C12 H24 109.372 no . . .
H22 C12 H23 109.436 no . . .
H22 C12 H24 109.440 no . . .
H23 C12 H24 109.439 no . . .
C10 C13 H25 109.115 no . . .
C10 C13 H26 109.159 no . . .
C14 C13 H25 107.232 no . . .
C14 C13 H26 107.416 no . . .
H25 C13 H26 109.472 no . . .
C13 C14 H27 109.000 no . . .
C13 C14 H28 108.816 no . . .
C15 C14 H27 110.430 no . . .
C15 C14 H28 110.444 no . . .
H27 C14 H28 109.479 no . . .
C14 C15 H29 108.767 no . . .
C14 C15 H30 108.505 no . . .
C16 C15 H29 108.004 no . . .
C16 C15 H30 108.002 no . . .
H29 C15 H30 109.496 no . . .
C16 C17 H31 109.392 no . . .
C16 C17 H32 109.580 no . . .
C16 C17 H33 109.538 no . . .
H31 C17 H32 109.444 no . . .
H31 C17 H33 109.438 no . . .
H32 C17 H33 109.435 no . . .
C16 C18 H34 109.467 no . . .
C16 C18 H35 109.534 no . . .
C16 C18 H36 109.496 no . . .
H34 C18 H35 109.446 no . . .
H34 C18 H36 109.443 no . . .
H35 C18 H36 109.441 no . . .
C20 C21 H37 119.020 no . . .
C22 C21 H37 119.015 no . . .
C25 C26 H38 119.552 no . . .
C27 C26 H38 119.562 no . . .
C30 C31 H39 119.369 no . . .
C32 C31 H39 119.309 no . . .
C34 C35 H40 120.825 no . . .
C36 C35 H40 120.826 no . . .
C37 C38 H41 119.609 no . . .
C39 C38 H41 119.611 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Y1 O2 N2 178.8(4) no . . . .
O2 Y1 O1 N1 178.8(4) no . . . .
O1 Y1 O3 C20 -123.6(3) no . . . .
O1 Y1 O3 C34 114.9(3) no . . . .
O3 Y1 O1 N1 -1.4(5) no . . . .
O1 Y1 O4 C22 86.2(3) no . . . .
O1 Y1 O4 C39 134.0(3) no . . . .
O4 Y1 O1 N1 -71.1(5) no . . . .
O1 Y1 O5 C25 -134.2(3) no . . . .
O1 Y1 O5 C36 -73.6(3) no . . . .
O5 Y1 O1 N1 67.7(5) no . . . .
O1 Y1 O6 C27 60.1(4) no . . . .
O1 Y1 O6 C37 -51.1(5) no . . . .
O6 Y1 O1 N1 -2.4(6) no . . . .
O1 Y1 O7 C30 85.9(3) no . . . .
O7 Y1 O1 N1 139.5(5) no . . . .
O1 Y1 O8 C32 -87.4(3) no . . . .
O8 Y1 O1 N1 -142.8(5) no . . . .
O2 Y1 O3 C20 56.2(4) no . . . .
O2 Y1 O3 C34 -65.4(4) no . . . .
O3 Y1 O2 N2 -0.8(6) no . . . .
O2 Y1 O4 C22 -131.2(3) no . . . .
O2 Y1 O4 C39 -83.4(3) no . . . .
O4 Y1 O2 N2 69.5(4) no . . . .
O2 Y1 O5 C25 82.8(3) no . . . .
O2 Y1 O5 C36 143.4(3) no . . . .
O5 Y1 O2 N2 -70.2(4) no . . . .
O2 Y1 O6 C27 -120.7(3) no . . . .
O2 Y1 O6 C37 128.1(4) no . . . .
O6 Y1 O2 N2 -0.5(4) no . . . .
O2 Y1 O7 C30 -69.1(3) no . . . .
O7 Y1 O2 N2 -141.6(4) no . . . .
O2 Y1 O8 C32 68.2(3) no . . . .
O8 Y1 O2 N2 140.1(4) no . . . .
O3 Y1 O4 C22 15.9(3) no . . . .
O3 Y1 O4 C39 63.8(3) no . . . .
O4 Y1 O3 C20 -21.6(3) no . . . .
O4 Y1 O3 C34 -143.2(3) no . . . .
O3 Y1 O5 C25 -64.5(3) no . . . .
O3 Y1 O5 C36 -3.9(3) no . . . .
O5 Y1 O3 C20 133.0(3) no . . . .
O5 Y1 O3 C34 11.4(3) no . . . .
O3 Y1 O6 C27 59.1(3) no . . . .
O3 Y1 O6 C37 -52.1(4) no . . . .
O6 Y1 O3 C20 55.9(3) no . . . .
O6 Y1 O3 C34 -65.7(3) no . . . .
O3 Y1 O7 C30 137.8(3) no . . . .
O7 Y1 O3 C20 -176.1(2) no . . . .
O7 Y1 O3 C34 62.3(4) no . . . .
O3 Y1 O8 C32 -138.9(3) no . . . .
O8 Y1 O3 C20 -71.4(3) no . . . .
O8 Y1 O3 C34 167.0(3) no . . . .
O4 Y1 O5 C25 -27.7(4) no . . . .
O4 Y1 O5 C36 32.9(4) no . . . .
O5 Y1 O4 C22 -20.8(4) no . . . .
O5 Y1 O4 C39 27.0(3) no . . . .
O4 Y1 O6 C27 135.0(3) no . . . .
O4 Y1 O6 C37 23.8(3) no . . . .
O6 Y1 O4 C22 -62.5(3) no . . . .
O6 Y1 O4 C39 -14.6(2) no . . . .
O4 Y1 O7 C30 9.8(4) no . . . .
O7 Y1 O4 C22 156.60(19) no . . . .
O7 Y1 O4 C39 -155.57(18) no . . . .
O4 Y1 O8 C32 171.9(3) no . . . .
O8 Y1 O4 C22 158.7(3) no . . . .
O8 Y1 O4 C39 -153.5(3) no . . . .
O5 Y1 O6 C27 -16.7(3) no . . . .
O5 Y1 O6 C37 -127.9(4) no . . . .
O6 Y1 O5 C25 14.1(3) no . . . .
O6 Y1 O5 C36 74.6(3) no . . . .
O5 Y1 O7 C30 -172.0(3) no . . . .
O7 Y1 O5 C25 153.7(3) no . . . .
O7 Y1 O5 C36 -145.8(3) no . . . .
O5 Y1 O8 C32 -8.8(4) no . . . .
O8 Y1 O5 C25 153.27(19) no . . . .
O8 Y1 O5 C36 -146.2(3) no . . . .
O6 Y1 O7 C30 -119.2(3) no . . . .
O7 Y1 O6 C27 -69.9(4) no . . . .
O7 Y1 O6 C37 178.8(3) no . . . .
O6 Y1 O8 C32 118.4(3) no . . . .
O8 Y1 O6 C27 -171.4(3) no . . . .
O8 Y1 O6 C37 77.3(4) no . . . .
O7 Y1 O8 C32 -9.2(3) no . . . .
O8 Y1 O7 C30 7.7(3) no . . . .
Y1 O1 N1 C1 -100.0(6) no . . . .
Y1 O1 N1 C7 101.1(6) no . . . .
Y1 O2 N2 C10 101.6(5) no . . . .
Y1 O2 N2 C16 -98.9(5) no . . . .
Y1 O3 C20 C19 -166.9(2) no . . . .
Y1 O3 C20 C21 17.9(9) no . . . .
Y1 O3 C20 C34 -142.7(4) no . . . .
Y1 O3 C34 C19 163.6(3) no . . . .
Y1 O3 C34 C20 140.6(7) no . . . .
Y1 O3 C34 C35 -6.9(19) no . . . .
C20 O3 C34 C19 22.9(7) no . . . .
C20 O3 C34 C35 -147.6(14) no . . . .
C34 O3 C20 C19 -24.3(7) no . . . .
C34 O3 C20 C21 160.5(9) no . . . .
Y1 O4 C22 C21 -6.4(10) no . . . .
Y1 O4 C22 C23 173.1(3) no . . . .
Y1 O4 C39 C23 -171.8(3) no . . . .
Y1 O4 C39 C38 5.7(19) no . . . .
C22 O4 C39 C23 -53.1(9) no . . . .
C22 O4 C39 C38 124(2) no . . . .
C39 O4 C22 C21 -99.7(13) no . . . .
C39 O4 C22 C23 79.7(12) no . . . .
Y1 O5 C25 C24 170.1(2) no . . . .
Y1 O5 C25 C26 -9.7(10) no . . . .
Y1 O5 C25 C36 116.6(4) no . . . .
Y1 O5 C36 C24 -168.8(4) no . . . .
Y1 O5 C36 C25 -106.0(8) no . . . .
Y1 O5 C36 C35 -7.9(17) no . . . .
C25 O5 C36 C24 -62.8(9) no . . . .
C25 O5 C36 C35 98.1(14) no . . . .
C36 O5 C25 C24 53.5(9) no . . . .
C36 O5 C25 C26 -126.3(12) no . . . .
C36 O5 C25 C36 -0(40747107) no . . . .
Y1 O6 C27 C26 11.7(9) no . . . .
Y1 O6 C27 C28 -168.6(3) no . . . .
Y1 O6 C27 C37 -137.3(5) no . . . .
Y1 O6 C37 C27 137.2(7) no . . . .
Y1 O6 C37 C28 167.1(3) no . . . .
Y1 O6 C37 C38 -18.5(17) no . . . .
C27 O6 C37 C28 29.8(7) no . . . .
C27 O6 C37 C38 -155.7(13) no . . . .
C37 O6 C27 C26 149.0(9) no . . . .
C37 O6 C27 C28 -31.2(8) no . . . .
Y1 O7 C30 C29 173.61(17) no . . . .
Y1 O7 C30 C31 -4.6(6) no . . . .
Y1 O8 C32 C31 7.9(7) no . . . .
Y1 O8 C32 C33 -174.35(18) no . . . .
O1 N1 C1 C2 47.2(5) no . . . .
O1 N1 C1 C3 -71.5(5) no . . . .
O1 N1 C1 C4 167.0(3) no . . . .
O1 N1 C7 C6 -165.3(3) no . . . .
O1 N1 C7 C8 -46.2(5) no . . . .
O1 N1 C7 C9 72.8(4) no . . . .
C1 N1 C7 C6 38.3(6) no . . . .
C1 N1 C7 C8 157.4(4) no . . . .
C1 N1 C7 C9 -83.5(5) no . . . .
C7 N1 C1 C2 -156.5(4) no . . . .
C7 N1 C1 C3 84.7(5) no . . . .
C7 N1 C1 C4 -36.7(6) no . . . .
O2 N2 C10 C11 -43.7(5) no . . . .
O2 N2 C10 C12 74.6(5) no . . . .
O2 N2 C10 C13 -163.4(3) no . . . .
O2 N2 C16 C15 163.5(3) no . . . .
O2 N2 C16 C17 43.6(5) no . . . .
O2 N2 C16 C18 -73.7(5) no . . . .
C10 N2 C16 C15 -39.0(6) no . . . .
C10 N2 C16 C17 -158.8(4) no . . . .
C10 N2 C16 C18 83.9(5) no . . . .
C16 N2 C10 C11 158.6(4) no . . . .
C16 N2 C10 C12 -83.1(5) no . . . .
C16 N2 C10 C13 38.9(6) no . . . .
N1 C1 C4 C5 44.8(6) no . . . .
C2 C1 C4 C5 162.6(5) no . . . .
C3 C1 C4 C5 -74.4(6) no . . . .
C1 C4 C5 C6 -59.0(6) no . . . .
C4 C5 C6 C7 60.0(6) no . . . .
C5 C6 C7 N1 -47.5(6) no . . . .
C5 C6 C7 C8 -165.6(4) no . . . .
C5 C6 C7 C9 73.0(6) no . . . .
N2 C10 C13 C14 -47.7(5) no . . . .
C11 C10 C13 C14 -165.8(4) no . . . .
C12 C10 C13 C14 71.8(6) no . . . .
C10 C13 C14 C15 59.9(6) no . . . .
C13 C14 C15 C16 -59.5(6) no . . . .
C14 C15 C16 N2 47.1(6) no . . . .
C14 C15 C16 C17 165.2(5) no . . . .
C14 C15 C16 C18 -73.6(6) no . . . .
F1 C19 C20 O3 -84.7(6) no . . . .
F1 C19 C20 C21 90.7(6) no . . . .
F1 C19 C20 C34 -104.9(4) no . . . .
F1 C19 C34 O3 72.7(10) no . . . .
F1 C19 C34 C20 94.2(6) no . . . .
F1 C19 C34 C35 -115.9(9) no . . . .
F2 C19 C20 O3 163.8(5) no . . . .
F2 C19 C20 C21 -20.8(7) no . . . .
F2 C19 C20 C34 143.5(5) no . . . .
F2 C19 C34 O3 -83.0(13) no . . . .
F2 C19 C34 C20 -61.4(10) no . . . .
F2 C19 C34 C35 88.4(13) no . . . .
F3 C19 C20 O3 46.1(9) no . . . .
F3 C19 C20 C21 -138.5(7) no . . . .
F3 C19 C20 C34 25.8(7) no . . . .
F3 C19 C34 O3 179.1(10) no . . . .
F3 C19 C34 C20 -159.3(6) no . . . .
F3 C19 C34 C35 -9.5(9) no . . . .
C20 C19 C34 O3 -21.6(7) no . . . .
C20 C19 C34 C35 149.8(12) no . . . .
C34 C19 C20 O3 20.2(6) no . . . .
C34 C19 C20 C21 -164.3(9) no . . . .
O3 C20 C21 C22 3.3(10) no . . . .
O3 C20 C34 C19 -154.7(7) no . . . .
O3 C20 C34 C35 107(3) no . . . .
C19 C20 C21 C22 -171.3(5) no . . . .
C19 C20 C34 O3 154.7(8) no . . . .
C19 C20 C34 C35 -98(3) no . . . .
C20 C21 C22 O4 -9.2(11) no . . . .
C20 C21 C22 C23 171.3(6) no . . . .
O4 C22 C23 F4 87.6(6) no . . . .
O4 C22 C23 F5 -157.2(5) no . . . .
O4 C22 C23 F6 -28.9(8) no . . . .
O4 C22 C23 C39 -66.9(7) no . . . .
C21 C22 C23 F4 -92.9(7) no . . . .
C21 C22 C23 F5 22.3(8) no . . . .
C21 C22 C23 F6 150.6(6) no . . . .
C21 C22 C23 C39 112.6(9) no . . . .
F4 C23 C39 O4 29.5(13) no . . . .
F4 C23 C39 C38 -148.4(8) no . . . .
F5 C23 C39 O4 163.1(7) no . . . .
F5 C23 C39 C38 -14.8(13) no . . . .
F6 C23 C39 O4 -85.9(9) no . . . .
F6 C23 C39 C38 96.2(10) no . . . .
C22 C23 C39 O4 61.5(11) no . . . .
C22 C23 C39 C38 -116.4(17) no . . . .
F7 C24 C25 O5 -7.0(7) no . . . .
F7 C24 C25 C26 172.9(5) no . . . .
F7 C24 C25 C36 48.5(6) no . . . .
F7 C24 C36 O5 -82.4(9) no . . . .
F7 C24 C36 C25 -139.0(8) no . . . .
F7 C24 C36 C35 114.4(9) no . . . .
F8 C24 C25 O5 -137.9(5) no . . . .
F8 C24 C25 C26 42.0(7) no . . . .
F8 C24 C25 C36 -82.5(6) no . . . .
F8 C24 C36 O5 167.7(8) no . . . .
F8 C24 C36 C25 111.0(8) no . . . .
F8 C24 C36 C35 4.4(11) no . . . .
F9 C24 C25 O5 108.2(5) no . . . .
F9 C24 C25 C26 -71.9(6) no . . . .
F9 C24 C25 C36 163.6(5) no . . . .
F9 C24 C36 O5 33.6(14) no . . . .
F9 C24 C36 C25 -23.1(13) no . . . .
F9 C24 C36 C35 -129.7(9) no . . . .
C25 C24 C36 O5 56.6(9) no . . . .
C25 C24 C36 C35 -106.6(13) no . . . .
C36 C24 C25 O5 -55.4(9) no . . . .
C36 C24 C25 C26 124.4(11) no . . . .
O5 C25 C26 C27 -3.7(11) no . . . .
O5 C25 C36 O5 -0(40757294) no . . . .
O5 C25 C36 C24 123.9(7) no . . . .
O5 C25 C36 C35 -123.2(10) no . . . .
C24 C25 C26 C27 176.5(5) no . . . .
C24 C25 C36 O5 -123.9(7) no . . . .
C24 C25 C36 C35 112.9(10) no . . . .
C26 C25 C36 O5 127.6(10) no . . . .
C26 C25 C36 C24 -108.6(10) no . . . .
C26 C25 C36 C35 4.4(17) no . . . .
C36 C25 C26 C27 -101.5(13) no . . . .
C25 C26 C27 O6 3.3(10) no . . . .
C25 C26 C27 C28 -176.4(6) no . . . .
C25 C26 C27 C37 77.3(16) no . . . .
O6 C27 C28 F10 70.4(7) no . . . .
O6 C27 C28 F11 -174.2(5) no . . . .
O6 C27 C28 F12 -63.8(6) no . . . .
O6 C27 C28 C37 26.2(4) no . . . .
O6 C27 C37 C28 -149.7(7) no . . . .
O6 C27 C37 C38 108(3) no . . . .
C26 C27 C28 F10 -109.8(7) no . . . .
C26 C27 C28 F11 5.5(7) no . . . .
C26 C27 C28 F12 115.9(6) no . . . .
C26 C27 C28 C37 -154.0(7) no . . . .
C26 C27 C37 O6 -92.5(18) no . . . .
C26 C27 C37 C28 117.8(18) no . . . .
C26 C27 C37 C38 15(5) no . . . .
C28 C27 C37 O6 149.7(7) no . . . .
C28 C27 C37 C38 -102(3) no . . . .
C37 C27 C28 F10 44.2(8) no . . . .
C37 C27 C28 F11 159.6(7) no . . . .
C37 C27 C28 F12 -90.0(7) no . . . .
F10 C28 C37 O6 -173.9(10) no . . . .
F10 C28 C37 C27 -144.8(6) no . . . .
F10 C28 C37 C38 11.4(9) no . . . .
F11 C28 C37 O6 -66.5(15) no . . . .
F11 C28 C37 C27 -37.4(12) no . . . .
F11 C28 C37 C38 118.8(11) no . . . .
F12 C28 C37 O6 75.7(10) no . . . .
F12 C28 C37 C27 104.7(5) no . . . .
F12 C28 C37 C38 -99.1(9) no . . . .
C27 C28 C37 O6 -29.1(7) no . . . .
C27 C28 C37 C38 156.2(12) no . . . .
F13 C29 C30 O7 -58.7(5) no . . . .
F13 C29 C30 C31 119.8(4) no . . . .
F14 C29 C30 O7 -177.6(4) no . . . .
F14 C29 C30 C31 0.8(6) no . . . .
F15 C29 C30 O7 61.4(5) no . . . .
F15 C29 C30 C31 -120.2(4) no . . . .
O7 C30 C31 C32 -2.0(7) no . . . .
C29 C30 C31 C32 179.9(4) no . . . .
C30 C31 C32 O8 0.3(8) no . . . .
C30 C31 C32 C33 -177.4(4) no . . . .
O8 C32 C33 F16 168.5(4) no . . . .
O8 C32 C33 F17 -69.7(6) no . . . .
O8 C32 C33 F18 48.5(6) no . . . .
C31 C32 C33 F16 -13.5(7) no . . . .
C31 C32 C33 F17 108.3(5) no . . . .
C31 C32 C33 F18 -133.5(5) no . . . .
O3 C34 C35 C36 -9.7(19) no . . . .
C19 C34 C35 C36 -179.2(8) no . . . .
C20 C34 C35 C36 -97(3) no . . . .
C34 C35 C36 O5 16.8(19) no . . . .
C34 C35 C36 C24 177.5(10) no . . . .
C34 C35 C36 C25 92.1(14) no . . . .
O6 C37 C38 C39 -4.0(19) no . . . .
C27 C37 C38 C39 -99(4) no . . . .
C28 C37 C38 C39 170.3(8) no . . . .
C37 C38 C39 O4 10(3) no . . . .
C37 C38 C39 C23 -173.2(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O3 2.863(5) no . .
F1 C21 3.175(8) no . .
F1 C35 3.515(12) no . .
F2 O3 3.271(6) no . .
F2 C21 2.555(9) no . .
F3 O3 2.879(6) no . .
F3 C35 2.089(14) no . .
F3 C36 3.476(15) no . .
F4 O4 2.876(5) no . .
F4 C8 3.568(7) no . .
F4 C21 3.018(8) no . .
F5 O4 3.474(5) no . .
F5 C21 2.693(8) no . .
F5 C38 2.903(13) no . .
F6 O4 2.742(5) no . .
F6 C17 3.569(7) no . .
F6 C21 3.592(8) no . .
F6 C38 3.148(13) no . .
F7 O5 2.664(5) no . .
F7 C35 3.051(13) no . .
F8 O5 3.415(5) no . .
F8 C26 2.962(8) no . .
F8 C35 2.450(13) no . .
F9 O5 3.020(5) no . .
F9 C26 2.908(8) no . .
F9 C35 3.598(12) no . .
F10 O6 3.010(7) no . .
F10 C26 3.458(9) no . .
F10 C38 2.234(13) no . .
F11 O6 3.296(7) no . .
F11 C26 2.517(10) no . .
F12 O6 2.784(5) no . .
F12 C26 3.390(8) no . .
F12 C38 3.221(13) no . .
F13 O7 2.763(5) no . .
F13 C31 3.398(6) no . .
F14 O7 3.496(5) no . .
F14 C31 2.730(6) no . .
F15 O7 2.772(5) no . .
F15 C31 3.387(6) no . .
F16 O8 3.468(6) no . .
F16 C31 2.737(6) no . .
F17 O8 2.841(5) no . .
F17 C31 3.345(7) no . .
F18 O8 2.676(5) no . .
F18 C31 3.510(6) no . .
O1 C2 2.727(7) no . .
O1 C3 2.963(7) no . .
O1 C8 2.733(6) no . .
O1 C9 2.999(7) no . .
O1 C30 3.491(5) no . .
O1 C32 3.501(6) no . .
O2 C11 2.716(7) no . .
O2 C12 3.011(7) no . .
O2 C17 2.727(7) no . .
O2 C18 3.017(8) no . .
O2 C30 3.297(5) no . .
O2 C31 3.532(6) no . .
O2 C32 3.262(6) no . .
O3 N1 3.260(5) no . .
O3 C2 3.599(8) no . .
O3 C8 3.585(6) no . .
O3 C22 2.886(9) no . .
O3 C25 3.165(8) no . .
O3 C26 3.428(7) no . .
O3 C27 3.284(7) no . .
O3 C36 2.846(13) no . .
O3 C37 3.179(13) no . .
O3 C38 3.291(13) no . .
O3 C39 3.105(14) no . .
O4 C8 3.406(6) no . .
O4 C17 3.387(7) no . .
O4 C20 2.901(8) no . .
O4 C37 2.980(13) no . .
O5 C2 3.435(7) no . .
O5 C11 3.416(7) no . .
O5 C27 2.970(7) no . .
O5 C34 2.888(13) no . .
O6 N2 3.129(5) no . .
O6 C11 3.536(7) no . .
O6 C17 3.476(7) no . .
O6 C20 3.228(8) no . .
O6 C21 3.417(7) no . .
O6 C22 3.269(9) no . .
O6 C25 2.798(8) no . .
O6 C34 3.311(13) no . .
O6 C35 3.553(13) no . .
O6 C36 3.377(13) no . .
O6 C39 2.738(15) no . .
O7 C32 2.897(6) no . .
O8 C30 2.907(5) no . .
N1 C5 2.842(7) no . .
N2 C14 2.850(7) no . .
C1 C6 2.993(8) no . .
C1 C9 3.380(9) no . .
C2 C36 3.417(14) no . .
C3 C5 3.226(8) no . .
C3 C7 3.372(8) no . .
C3 C9 3.405(9) no . .
C4 C7 2.971(9) no . .
C5 C9 3.172(9) no . .
C8 C22 3.545(9) no . .
C10 C15 2.978(8) no . .
C10 C18 3.365(9) no . .
C11 C25 3.511(9) no . .
C12 C14 3.188(9) no . .
C12 C16 3.354(8) no . .
C12 C18 3.364(10) no . .
C13 C16 2.968(8) no . .
C14 C18 3.199(9) no . .
C17 C39 3.453(16) no . .
C20 C27 3.498(9) no . .
C20 C37 3.109(14) no . .
C20 C38 2.817(14) no . .
C20 C39 2.765(15) no . .
C21 C37 3.005(14) no . .
C21 C38 2.110(14) no . .
C21 C39 1.831(16) no . .
C22 C37 3.009(14) no . .
C22 C38 1.974(14) no . .
C25 C34 2.871(14) no . .
C25 C37 3.490(14) no . .
C26 C34 3.078(14) no . .
C26 C35 2.379(13) no . .
C27 C34 3.310(14) no . .
C27 C35 3.193(14) no . .
C27 C36 3.138(14) no . .
C27 C39 3.570(16) no . .
C34 C37 3.498(17) no . .
F1 F11 3.326(6) no . 3_656
F1 F17 2.797(5) no . 2_645
F2 F3 3.024(8) no . 3_656
F2 F8 3.523(6) no . 3_656
F2 C26 3.564(9) no . 3_656
F2 C35 3.403(13) no . 3_656
F3 F2 3.024(8) no . 3_656
F3 F3 3.422(8) no . 3_656
F3 F10 3.402(8) no . 3_656
F3 F11 3.527(8) no . 3_656
F5 F6 3.477(5) no . 3_666
F5 C3 3.508(7) no . 4_555
F5 C5 3.430(7) no . 4_555
F5 C14 3.479(7) no . 1_455
F6 F5 3.477(5) no . 3_666
F6 F6 3.383(5) no . 3_666
F7 F14 3.417(5) no . 2_745
F8 F2 3.523(6) no . 3_656
F8 F14 3.413(5) no . 2_745
F8 C13 3.394(7) no . 3_756
F9 F11 3.440(6) no . 3_756
F9 F12 3.150(5) no . 3_756
F9 F14 3.102(5) no . 2_745
F9 F16 3.237(7) no . 2_745
F10 F3 3.402(8) no . 3_656
F10 C9 3.384(8) no . 4_555
F11 F1 3.326(6) no . 3_656
F11 F3 3.527(8) no . 3_656
F11 F9 3.440(6) no . 3_756
F11 F16 3.290(9) no . 4_555
F11 F17 3.447(8) no . 4_555
F12 F9 3.150(5) no . 3_756
F12 F14 3.116(5) no . 4_555
F12 C31 3.487(6) no . 4_555
F13 F16 3.267(6) no . 2_745
F13 F18 2.760(5) no . 2_745
F13 C6 3.359(6) no . 1_655
F13 C33 3.562(7) no . 2_745
F14 F7 3.417(5) no . 2_755
F14 F8 3.413(5) no . 2_755
F14 F9 3.102(5) no . 2_755
F14 F12 3.116(5) no . 4_554
F14 C15 3.579(6) no . 4_554
F14 C24 3.561(6) no . 2_755
F15 C18 3.455(8) no . 2_745
F16 F9 3.237(7) no . 2_755
F16 F11 3.290(9) no . 4_554
F16 F13 3.267(6) no . 2_755
F16 C11 3.401(7) no . 2_755
F17 F1 2.797(5) no . 2_655
F17 F11 3.447(8) no . 4_554
F18 F13 2.760(5) no . 2_755
F18 C4 3.470(7) no . 2_655
F18 C5 3.437(7) no . 2_655
C3 F5 3.508(7) no . 4_554
C4 F18 3.470(7) no . 2_645
C5 F5 3.430(7) no . 4_554
C5 F18 3.437(7) no . 2_645
C6 F13 3.359(6) no . 1_455
C9 F10 3.384(8) no . 4_554
C11 F16 3.401(7) no . 2_745
C13 F8 3.394(7) no . 3_756
C14 F5 3.479(7) no . 1_655
C15 F14 3.579(6) no . 4_555
C18 F15 3.455(8) no . 2_755
C24 F14 3.561(6) no . 2_745
C26 F2 3.564(9) no . 3_656
C31 F12 3.487(6) no . 4_554
C33 F13 3.562(7) no . 2_755
C35 F2 3.403(13) no . 3_656
Y1 H3 3.4331 no . .
Y1 H19 3.4390 no . .
Y1 H33 3.4122 no . .
F1 H12 3.5966 no . .
F1 H13 3.3444 no . .
F1 H37 3.3037 no . .
F2 H37 2.2570 no . .
F3 H40 1.8679 no . .
F4 H13 3.4023 no . .
F4 H14 3.2579 no . .
F4 H15 3.4584 no . .
F4 H37 3.1440 no . .
F5 H37 2.3440 no . .
F5 H41 2.5780 no . .
F6 H31 3.3916 no . .
F6 H32 3.4288 no . .
F6 H33 3.2977 no . .
F6 H41 3.3060 no . .
F7 H1 3.5948 no . .
F7 H2 3.2445 no . .
F7 H3 3.3920 no . .
F7 H40 3.2661 no . .
F8 H38 2.7122 no . .
F8 H40 2.0807 no . .
F9 H21 3.5108 no . .
F9 H38 2.8871 no . .
F10 H38 3.5354 no . .
F10 H41 1.9281 no . .
F11 H38 2.1961 no . .
F12 H21 3.4378 no . .
F12 H25 3.1519 no . .
F12 H29 2.9993 no . .
F12 H31 3.1648 no . .
F12 H38 3.5796 no . .
F12 H41 3.3805 no . .
F13 H19 3.3686 no . .
F13 H24 2.8400 no . .
F13 H39 3.5530 no . .
F14 H39 2.3656 no . .
F15 H4 2.9420 no . .
F15 H39 3.5452 no . .
F16 H39 2.3916 no . .
F17 H18 2.9238 no . .
F17 H39 3.4733 no . .
F18 H33 3.3493 no . .
F18 H34 2.9098 no . .
O1 H2 2.9117 no . .
O1 H3 2.4513 no . .
O1 H4 2.6945 no . .
O1 H6 3.2784 no . .
O1 H13 2.5909 no . .
O1 H14 2.7540 no . .
O1 H16 3.3211 no . .
O1 H18 2.7389 no . .
O2 H19 2.4265 no . .
O2 H21 2.9002 no . .
O2 H22 3.3321 no . .
O2 H24 2.7527 no . .
O2 H31 2.9080 no . .
O2 H33 2.4389 no . .
O2 H34 2.7607 no . .
O2 H36 3.3318 no . .
O3 H3 2.6790 no . .
O3 H13 2.7179 no . .
O3 H37 3.1712 no . .
O3 H40 3.1466 no . .
O4 H13 2.9315 no . .
O4 H14 2.9837 no . .
O4 H31 3.1598 no . .
O4 H33 2.7442 no . .
O4 H37 3.1965 no . .
O4 H41 3.2080 no . .
O5 H2 3.1938 no . .
O5 H3 2.7960 no . .
O5 H19 2.7906 no . .
O5 H21 3.1625 no . .
O5 H38 3.2337 no . .
O5 H40 3.2236 no . .
O6 H19 3.4809 no . .
O6 H21 2.9037 no . .
O6 H31 2.8368 no . .
O6 H33 3.4203 no . .
O6 H38 3.1111 no . .
O6 H41 3.0170 no . .
O7 H2 3.3299 no . .
O7 H4 3.2273 no . .
O7 H19 2.9556 no . .
O7 H24 3.5062 no . .
O7 H39 3.1715 no . .
O8 H14 3.2387 no . .
O8 H18 3.3064 no . .
O8 H33 2.9485 no . .
O8 H34 3.4603 no . .
O8 H39 3.1886 no . .
N1 H1 3.1646 no . .
N1 H2 2.9255 no . .
N1 H3 2.3824 no . .
N1 H4 2.6290 no . .
N1 H5 3.2775 no . .
N1 H6 2.6292 no . .
N1 H7 3.2722 no . .
N1 H8 2.7474 no . .
N1 H9 3.0910 no . .
N1 H11 3.2944 no . .
N1 H12 2.7417 no . .
N1 H13 2.4415 no . .
N1 H14 2.8357 no . .
N1 H15 3.2301 no . .
N1 H16 2.6553 no . .
N1 H17 3.3012 no . .
N1 H18 2.6547 no . .
N2 H19 2.6086 no . .
N2 H20 3.2673 no . .
N2 H21 2.6095 no . .
N2 H22 2.6456 no . .
N2 H23 3.2964 no . .
N2 H24 2.6441 no . .
N2 H25 2.7255 no . .
N2 H26 3.2827 no . .
N2 H28 3.1065 no . .
N2 H29 2.7268 no . .
N2 H30 3.2740 no . .
N2 H31 2.6136 no . .
N2 H32 3.2738 no . .
N2 H33 2.6143 no . .
N2 H34 2.6485 no . .
N2 H35 3.2968 no . .
N2 H36 2.6476 no . .
C1 H9 2.7792 no . .
C1 H10 3.3947 no . .
C1 H12 3.2697 no . .
C1 H16 3.1312 no . .
C2 H4 2.6561 no . .
C2 H5 2.6951 no . .
C2 H6 3.3226 no . .
C2 H7 2.8309 no . .
C2 H8 2.5836 no . .
C3 H1 3.0098 no . .
C3 H2 2.4313 no . .
C3 H3 3.2175 no . .
C3 H7 2.6345 no . .
C3 H8 3.3571 no . .
C3 H9 2.9424 no . .
C3 H16 2.8358 no . .
C3 H18 3.5706 no . .
C4 H1 2.4832 no . .
C4 H2 3.2527 no . .
C4 H3 3.0066 no . .
C4 H4 3.3662 no . .
C4 H5 2.7374 no . .
C4 H6 2.7248 no . .
C4 H11 3.2799 no . .
C4 H12 2.6153 no . .
C4 H16 3.5105 no . .
C5 H5 3.5778 no . .
C5 H6 2.9261 no . .
C5 H16 2.8689 no . .
C5 H17 3.5180 no . .
C6 H6 3.5615 no . .
C6 H7 3.2767 no . .
C6 H8 2.6240 no . .
C6 H13 2.8763 no . .
C6 H14 3.2849 no . .
C6 H15 2.5085 no . .
C6 H16 2.7209 no . .
C6 H17 2.7241 no . .
C6 H18 3.3596 no . .
C7 H6 3.1176 no . .
C7 H8 3.2762 no . .
C7 H9 2.7319 no . .
C7 H10 3.3679 no . .
C8 H11 2.7922 no . .
C8 H12 2.5842 no . .
C8 H16 3.3087 no . .
C8 H17 2.6730 no . .
C8 H18 2.6485 no . .
C9 H4 3.5941 no . .
C9 H6 2.8169 no . .
C9 H9 2.8609 no . .
C9 H11 2.6412 no . .
C9 H12 3.3576 no . .
C9 H13 3.2630 no . .
C9 H14 2.4718 no . .
C9 H15 2.8843 no . .
C10 H27 3.3671 no . .
C10 H28 2.7405 no . .
C10 H29 3.2736 no . .
C10 H36 3.1068 no . .
C11 H22 3.3125 no . .
C11 H23 2.6870 no . .
C11 H24 2.6465 no . .
C11 H25 2.5815 no . .
C11 H26 2.7841 no . .
C12 H19 2.6403 no . .
C12 H20 2.6761 no . .
C12 H21 3.3193 no . .
C12 H25 3.3670 no . .
C12 H26 2.6559 no . .
C12 H28 2.8745 no . .
C12 H34 3.5524 no . .
C12 H36 2.7712 no . .
C13 H19 3.3218 no . .
C13 H20 2.6877 no . .
C13 H21 2.6631 no . .
C13 H22 2.7360 no . .
C13 H23 2.7433 no . .
C13 H24 3.3658 no . .
C13 H29 2.6397 no . .
C13 H30 3.2924 no . .
C13 H36 3.5310 no . .
C14 H22 2.8882 no . .
C14 H23 3.5335 no . .
C14 H35 3.5409 no . .
C14 H36 2.9054 no . .
C15 H22 3.5166 no . .
C15 H25 2.6159 no . .
C15 H26 3.2873 no . .
C15 H31 2.6674 no . .
C15 H32 2.6886 no . .
C15 H33 3.3212 no . .
C15 H34 3.3528 no . .
C15 H35 2.7225 no . .
C15 H36 2.7321 no . .
C16 H22 3.0914 no . .
C16 H25 3.2486 no . .
C16 H27 3.3767 no . .
C16 H28 2.7599 no . .
C17 H29 2.5514 no . .
C17 H30 2.7708 no . .
C17 H34 2.6288 no . .
C17 H35 2.6772 no . .
C17 H36 3.3082 no . .
C18 H22 2.7731 no . .
C18 H24 3.5425 no . .
C18 H28 2.9144 no . .
C18 H29 3.3411 no . .
C18 H30 2.6175 no . .
C18 H31 3.3107 no . .
C18 H32 2.6681 no . .
C18 H33 2.6323 no . .
C19 H37 2.7441 no . .
C19 H40 2.8071 no . .
C20 H13 2.8224 no . .
C20 H40 3.3986 no . .
C20 H41 3.2318 no . .
C21 H13 2.9589 no . .
C21 H41 2.3621 no . .
C22 H13 2.9238 no . .
C22 H14 3.3475 no . .
C22 H41 2.4660 no . .
C23 H37 2.5781 no . .
C23 H41 2.8075 no . .
C24 H38 2.7014 no . .
C24 H40 2.5737 no . .
C25 H3 3.5498 no . .
C25 H19 3.1858 no . .
C25 H21 2.9790 no . .
C25 H40 2.5068 no . .
C26 H21 2.8814 no . .
C26 H40 2.6963 no . .
C27 H21 2.8261 no . .
C27 H41 3.1772 no . .
C28 H38 2.6757 no . .
C28 H41 2.7214 no . .
C29 H24 3.5585 no . .
C29 H39 2.6063 no . .
C30 H4 3.3293 no . .
C30 H24 3.3569 no . .
C32 H18 3.4500 no . .
C32 H34 3.3182 no . .
C33 H34 3.5156 no . .
C33 H39 2.6542 no . .
C34 H3 2.7139 no . .
C34 H13 3.5954 no . .
C34 H37 3.4456 no . .
C34 H38 3.5756 no . .
C35 H3 2.8444 no . .
C35 H38 2.7017 no . .
C36 H2 3.3767 no . .
C36 H3 2.7111 no . .
C36 H38 2.6795 no . .
C37 H31 2.8250 no . .
C37 H37 3.4789 no . .
C37 H38 3.1991 no . .
C38 H31 2.8935 no . .
C38 H37 2.4414 no . .
C39 H31 2.9418 no . .
C39 H33 3.1121 no . .
C39 H37 2.4035 no . .
H1 H4 3.3469 no . .
H1 H5 2.9478 no . .
H1 H7 2.5665 no . .
H1 H8 2.3775 no . .
H2 H4 2.3069 no . .
H2 H5 2.5333 no . .
H2 H6 3.3637 no . .
H2 H7 3.4186 no . .
H2 H8 3.4711 no . .
H3 H4 3.2580 no . .
H3 H5 3.5762 no . .
H3 H7 3.5155 no . .
H3 H8 2.8440 no . .
H3 H40 3.5287 no . .
H4 H7 3.5316 no . .
H4 H16 3.1442 no . .
H4 H18 3.4980 no . .
H5 H7 2.4786 no . .
H5 H8 3.5434 no . .
H5 H9 3.2831 no . .
H6 H7 2.8482 no . .
H6 H9 2.3962 no . .
H6 H16 2.0755 no . .
H6 H18 3.0895 no . .
H7 H9 2.3173 no . .
H7 H10 2.3144 no . .
H7 H12 3.4841 no . .
H8 H9 2.8087 no . .
H8 H10 2.3010 no . .
H8 H11 3.4885 no . .
H8 H12 2.4136 no . .
H9 H11 2.3096 no . .
H9 H12 2.7998 no . .
H9 H16 2.3120 no . .
H9 H17 3.1920 no . .
H10 H11 2.2963 no . .
H10 H12 2.2974 no . .
H11 H13 3.3628 no . .
H11 H14 3.4957 no . .
H11 H15 2.5125 no . .
H11 H16 2.8658 no . .
H11 H17 2.4770 no . .
H11 H18 3.5353 no . .
H12 H13 2.6772 no . .
H12 H14 3.5075 no . .
H12 H15 2.5118 no . .
H12 H17 3.5456 no . .
H13 H17 3.5854 no . .
H13 H18 3.3683 no . .
H14 H16 3.3896 no . .
H14 H17 2.6404 no . .
H14 H18 2.3079 no . .
H15 H17 2.7692 no . .
H15 H18 3.2160 no . .
H19 H22 3.5094 no . .
H19 H23 2.9385 no . .
H19 H24 2.4417 no . .
H19 H25 3.4753 no . .
H20 H22 3.5550 no . .
H20 H23 2.5234 no . .
H20 H24 2.9328 no . .
H20 H25 2.8210 no . .
H20 H26 2.6344 no . .
H21 H23 3.5691 no . .
H21 H24 3.5211 no . .
H21 H25 2.3911 no . .
H21 H26 3.0866 no . .
H21 H38 3.4093 no . .
H22 H26 2.8893 no . .
H22 H28 2.3343 no . .
H22 H34 3.0781 no . .
H22 H35 3.5524 no . .
H22 H36 2.0106 no . .
H23 H25 3.5668 no . .
H23 H26 2.5003 no . .
H23 H28 3.1966 no . .
H23 H36 3.5547 no . .
H24 H26 3.5450 no . .
H24 H34 3.4670 no . .
H24 H36 3.0625 no . .
H25 H27 2.2961 no . .
H25 H28 2.7990 no . .
H25 H29 2.4265 no . .
H25 H30 3.4935 no . .
H26 H27 2.2949 no . .
H26 H28 2.3058 no . .
H26 H29 3.5107 no . .
H27 H29 2.3476 no . .
H27 H30 2.3564 no . .
H28 H29 2.8386 no . .
H28 H30 2.3560 no . .
H28 H35 3.2432 no . .
H28 H36 2.3735 no . .
H29 H31 2.3658 no . .
H29 H32 2.7853 no . .
H29 H33 3.4478 no . .
H29 H35 3.5279 no . .
H30 H31 3.0844 no . .
H30 H32 2.6211 no . .
H30 H34 3.5049 no . .
H30 H35 2.4505 no . .
H30 H36 2.8631 no . .
H31 H34 3.5047 no . .
H31 H35 3.5583 no . .
H31 H41 3.4532 no . .
H32 H34 2.9139 no . .
H32 H35 2.5131 no . .
H32 H36 3.5520 no . .
H33 H34 2.4230 no . .
H33 H35 2.9326 no . .
H33 H36 3.5020 no . .
H37 H41 2.3243 no . .
H38 H40 2.6983 no . .
F1 H20 3.0627 no . 1_455
F1 H23 2.7320 no . 1_455
F1 H26 3.3477 no . 1_455
F2 H26 2.8092 no . 1_455
F2 H38 2.9426 no . 3_656
F2 H40 2.6949 no . 3_656
F3 H17 3.3345 no . 2_645
F4 H1 3.3393 no . 2_655
F4 H5 3.0572 no . 2_655
F4 H7 2.7749 no . 2_655
F4 H22 3.5185 no . 1_455
F4 H28 3.0214 no . 1_455
F5 H5 3.3045 no . 4_555
F5 H6 2.8683 no . 4_555
F5 H7 3.4399 no . 4_555
F5 H9 2.5990 no . 4_555
F5 H27 3.0934 no . 1_455
F5 H28 2.9880 no . 1_455
F6 H5 3.2671 no . 4_555
F6 H7 2.8839 no . 2_655
F7 H11 3.0814 no . 2_645
F7 H15 3.5054 no . 2_645
F7 H17 3.3019 no . 2_645
F7 H39 3.1026 no . 2_745
F8 H11 2.9922 no . 2_645
F8 H17 2.8768 no . 2_645
F8 H25 2.8861 no . 3_756
F8 H26 3.0975 no . 3_756
F8 H27 3.3927 no . 3_756
F9 H25 3.0759 no . 3_756
F9 H39 2.6753 no . 2_745
F10 H4 3.5605 no . 4_555
F10 H6 3.1551 no . 4_555
F10 H16 2.8756 no . 4_555
F10 H18 3.0566 no . 4_555
F11 H20 2.9546 no . 3_756
F11 H39 3.4367 no . 4_555
F12 H39 2.9675 no . 4_555
F13 H10 3.1259 no . 1_655
F13 H11 3.0784 no . 1_655
F13 H12 2.9011 no . 1_655
F14 H10 3.4675 no . 1_655
F14 H11 3.0681 no . 1_655
F14 H25 3.4347 no . 4_554
F14 H27 3.2913 no . 4_554
F14 H29 2.8096 no . 4_554
F15 H29 2.9951 no . 4_554
F15 H30 3.5694 no . 4_554
F15 H34 3.3478 no . 2_745
F15 H35 2.8222 no . 2_745
F16 H19 3.0063 no . 2_755
F16 H20 2.9177 no . 2_755
F17 H8 2.6644 no . 2_655
F17 H12 3.5010 no . 2_655
F18 H8 2.8193 no . 2_655
F18 H10 2.8010 no . 2_655
F18 H12 3.2730 no . 2_655
C3 H41 3.1783 no . 4_554
C5 H27 3.2529 no . 4_454
C8 H1 3.2056 no . 2_655
C8 H22 3.5644 no . 1_455
C8 H23 3.2997 no . 1_455
C9 H40 3.3627 no . 2_655
C9 H41 3.5697 no . 4_554
C12 H12 3.5265 no . 1_655
C12 H13 3.5839 no . 1_655
C12 H15 3.1115 no . 1_655
C13 H37 3.4812 no . 1_655
C15 H32 3.4468 no . 3_766
C15 H35 3.5466 no . 3_766
C17 H30 3.3939 no . 3_766
C19 H26 3.5714 no . 1_455
C21 H26 3.3293 no . 1_455
C23 H7 3.3755 no . 2_655
C23 H28 3.5476 no . 1_455
C24 H11 3.5996 no . 2_645
C24 H17 3.5262 no . 2_645
C24 H25 3.5569 no . 3_756
C24 H39 3.4602 no . 2_745
C29 H29 3.4899 no . 4_554
C33 H8 3.2983 no . 2_655
C35 H17 2.9933 no . 2_645
C36 H17 3.4893 no . 2_645
C38 H6 3.1158 no . 4_555
H1 F4 3.3393 no . 2_645
H1 C8 3.2056 no . 2_645
H1 H14 2.6580 no . 2_645
H1 H15 2.8842 no . 2_645
H1 H17 3.3450 no . 2_645
H4 F10 3.5605 no . 4_554
H4 H41 3.3951 no . 4_554
H5 F4 3.0572 no . 2_645
H5 F5 3.3045 no . 4_554
H5 F6 3.2671 no . 4_554
H5 H41 3.4117 no . 4_554
H6 F5 2.8683 no . 4_554
H6 F10 3.1551 no . 4_554
H6 C38 3.1158 no . 4_554
H6 H41 2.3539 no . 4_554
H7 F4 2.7749 no . 2_645
H7 F5 3.4399 no . 4_554
H7 F6 2.8839 no . 2_645
H7 C23 3.3755 no . 2_645
H8 F17 2.6644 no . 2_645
H8 F18 2.8193 no . 2_645
H8 C33 3.2983 no . 2_645
H9 F5 2.5990 no . 4_554
H9 H27 2.8272 no . 4_454
H9 H41 3.5469 no . 4_554
H10 F13 3.1259 no . 1_455
H10 F14 3.4675 no . 1_455
H10 F18 2.8010 no . 2_645
H10 H27 2.8227 no . 4_454
H11 F7 3.0814 no . 2_655
H11 F8 2.9922 no . 2_655
H11 F13 3.0784 no . 1_455
H11 F14 3.0681 no . 1_455
H11 C24 3.5996 no . 2_655
H12 F13 2.9011 no . 1_455
H12 F17 3.5010 no . 2_645
H12 F18 3.2730 no . 2_645
H12 C12 3.5265 no . 1_455
H12 H23 3.0140 no . 1_455
H12 H24 3.2041 no . 1_455
H13 C12 3.5839 no . 1_455
H13 H22 3.4721 no . 1_455
H13 H23 2.9125 no . 1_455
H14 H1 2.6580 no . 2_655
H15 F7 3.5054 no . 2_655
H15 C12 3.1115 no . 1_455
H15 H1 2.8842 no . 2_655
H15 H22 2.8109 no . 1_455
H15 H23 2.8267 no . 1_455
H15 H24 3.1842 no . 1_455
H16 F10 2.8756 no . 4_554
H16 H40 3.4169 no . 2_655
H16 H41 2.6813 no . 4_554
H17 F3 3.3345 no . 2_655
H17 F7 3.3019 no . 2_655
H17 F8 2.8768 no . 2_655
H17 C24 3.5262 no . 2_655
H17 C35 2.9933 no . 2_655
H17 C36 3.4893 no . 2_655
H17 H1 3.3450 no . 2_655
H17 H40 2.5748 no . 2_655
H18 F10 3.0566 no . 4_554
H19 F16 3.0063 no . 2_745
H20 F1 3.0627 no . 1_655
H20 F11 2.9546 no . 3_756
H20 F16 2.9177 no . 2_745
H20 H38 3.1697 no . 3_756
H21 H38 3.5614 no . 3_756
H22 F4 3.5185 no . 1_655
H22 C8 3.5644 no . 1_655
H22 H13 3.4721 no . 1_655
H22 H15 2.8109 no . 1_655
H23 F1 2.7320 no . 1_655
H23 C8 3.2997 no . 1_655
H23 H12 3.0140 no . 1_655
H23 H13 2.9125 no . 1_655
H23 H15 2.8267 no . 1_655
H23 H37 3.5474 no . 1_655
H24 H12 3.2041 no . 1_655
H24 H15 3.1842 no . 1_655
H25 F8 2.8861 no . 3_756
H25 F9 3.0759 no . 3_756
H25 F14 3.4347 no . 4_555
H25 C24 3.5569 no . 3_756
H25 H38 3.4035 no . 3_756
H26 F1 3.3477 no . 1_655
H26 F2 2.8092 no . 1_655
H26 F8 3.0975 no . 3_756
H26 C19 3.5714 no . 1_655
H26 C21 3.3293 no . 1_655
H26 H37 2.6383 no . 1_655
H26 H38 3.3790 no . 3_756
H27 F5 3.0934 no . 1_655
H27 F8 3.3927 no . 3_756
H27 F14 3.2913 no . 4_555
H27 C5 3.2529 no . 4_655
H27 H9 2.8272 no . 4_655
H27 H10 2.8227 no . 4_655
H27 H37 3.4414 no . 1_655
H28 F4 3.0214 no . 1_655
H28 F5 2.9880 no . 1_655
H28 C23 3.5476 no . 1_655
H28 H37 3.3222 no . 1_655
H29 F14 2.8096 no . 4_555
H29 F15 2.9951 no . 4_555
H29 C29 3.4899 no . 4_555
H29 H35 3.4670 no . 3_766
H30 F15 3.5694 no . 4_555
H30 C17 3.3939 no . 3_766
H30 H30 3.3632 no . 3_766
H30 H32 2.4874 no . 3_766
H30 H35 2.8168 no . 3_766
H32 C15 3.4468 no . 3_766
H32 H30 2.4874 no . 3_766
H32 H35 3.0610 no . 3_766
H34 F15 3.3478 no . 2_755
H35 F15 2.8222 no . 2_755
H35 C15 3.5466 no . 3_766
H35 H29 3.4670 no . 3_766
H35 H30 2.8168 no . 3_766
H35 H32 3.0610 no . 3_766
H37 C13 3.4812 no . 1_455
H37 H23 3.5474 no . 1_455
H37 H26 2.6383 no . 1_455
H37 H27 3.4414 no . 1_455
H37 H28 3.3222 no . 1_455
H38 F2 2.9426 no . 3_656
H38 H20 3.1697 no . 3_756
H38 H21 3.5614 no . 3_756
H38 H25 3.4035 no . 3_756
H38 H26 3.3790 no . 3_756
H39 F7 3.1026 no . 2_755
H39 F9 2.6753 no . 2_755
H39 F11 3.4367 no . 4_554
H39 F12 2.9675 no . 4_554
H39 C24 3.4602 no . 2_755
H40 F2 2.6949 no . 3_656
H40 C9 3.3627 no . 2_645
H40 H16 3.4169 no . 2_645
H40 H17 2.5748 no . 2_645
H41 C3 3.1783 no . 4_555
H41 C9 3.5697 no . 4_555
H41 H4 3.3951 no . 4_555
H41 H5 3.4117 no . 4_555
H41 H6 2.3539 no . 4_555
H41 H9 3.5469 no . 4_555
H41 H16 2.6813 no . 4_555

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 978183'
data_General
_audit_creation_date             2013-11-29
_audit_creation_method           'by CrystalStructure 4.0'

#==============================================================================
# SUBMISSION DETAILS 

_publ_contact_author_name        ' Takayuki Ishida '
_publ_contact_author_address     
;
Department of Engineering Science, The University of 
Electro-Communications, Chofu, Tokyo 182-8585, Japan
;

_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_requested_journal          ' Dalton Trans. '

_publ_author_name                
;
Rina Murakami
Takeshi Nakamura
Takayuki Ishida
;

_publ_section_references         
;
    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Rigaku (1999). NUMABS. 
    Rigaku Corporation, Tokyo, Japan.
;

#==============================================================================

data_[La(hfac)3(TEMPO)2]

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H39 F18 La N2 O8'
_chemical_formula_moiety         'C33 H39 F18 La N2 O8'
_chemical_formula_weight         1072.56
_chemical_melting_point          439

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3813(17)
_cell_length_b                   11.977(3)
_cell_length_c                   21.854(5)
_cell_angle_alpha                74.842(9)
_cell_angle_beta                 78.118(9)
_cell_angle_gamma                66.457(9)
_cell_volume                     2158.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25285
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      28.32
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068.00
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            31536
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_full        27.29
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             9557
_reflns_number_gt                7833
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.0742
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9557
_refine_ls_number_parameters     604
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0012Fo² + 2.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         4.090
_refine_diff_density_min         -1.410
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
La La -0.287 2.452
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.29702(3) 0.25451(2) 0.748560(10) 0.01386(9) Uani 1.0 2 d . . .
F1 F 0.5564(4) 0.5761(3) 0.70019(17) 0.0356(10) Uani 1.0 2 d . . .
F2 F 0.6375(4) 0.4957(3) 0.61627(15) 0.0358(10) Uani 1.0 2 d . . .
F3 F 0.7977(4) 0.4598(3) 0.68295(15) 0.0287(9) Uani 1.0 2 d . . .
F4 F 0.8457(4) -0.0567(3) 0.8002(2) 0.0508(12) Uani 1.0 2 d . . .
F5 F 0.9442(4) 0.0675(3) 0.81346(16) 0.0360(10) Uani 1.0 2 d . . .
F6 F 0.7621(4) 0.0300(4) 0.88165(17) 0.0528(12) Uani 1.0 2 d . . .
F7 F -0.2788(4) 0.4668(4) 0.91905(16) 0.0388(10) Uani 1.0 2 d . . .
F8 F -0.2846(4) 0.4833(3) 0.81913(14) 0.0321(9) Uani 1.0 2 d . . .
F9 F -0.2443(4) 0.3062(3) 0.88319(15) 0.0325(10) Uani 1.0 2 d . . .
F10 F 0.2634(12) 0.3228(8) 0.9940(3) 0.096(4) Uani 0.837(16) 2 d . . .
F11 F 0.1778(5) 0.5063(5) 0.9579(3) 0.0817(18) Uani 1.0 2 d . . .
F12 F 0.4004(5) 0.4126(5) 0.9198(3) 0.0813(18) Uani 1.0 2 d . . .
F13 F -0.0289(4) 0.0794(3) 0.66002(15) 0.0294(9) Uani 1.0 2 d . . .
F14 F 0.0631(4) 0.1095(3) 0.56077(15) 0.0333(10) Uani 1.0 2 d . . .
F15 F -0.0806(4) 0.2654(3) 0.60478(14) 0.0276(9) Uani 1.0 2 d . . .
F16 F 0.6461(5) -0.0731(4) 0.5834(3) 0.0737(15) Uani 1.0 2 d . . .
F17 F 0.7273(5) 0.0713(5) 0.5846(2) 0.0721(16) Uani 1.0 2 d . . .
F18 F 0.5933(5) 0.0884(5) 0.51265(17) 0.0582(13) Uani 1.0 2 d . . .
F19 F 0.381(3) 0.282(2) 0.9641(12) 0.034(8) Uiso 0.163(16) 2 d . . .
O1 O 0.1560(4) 0.4529(3) 0.68207(16) 0.0201(10) Uani 1.0 2 d . . .
O2 O 0.2878(4) 0.0596(3) 0.81362(15) 0.0185(9) Uani 1.0 2 d . . .
O3 O 0.4703(4) 0.3753(3) 0.70857(16) 0.0198(10) Uani 1.0 2 d . . .
O4 O 0.5602(4) 0.1359(3) 0.78733(16) 0.0200(10) Uani 1.0 2 d . . .
O5 O 0.0272(4) 0.3298(3) 0.80847(15) 0.0176(9) Uani 1.0 2 d . . .
O6 O 0.2967(4) 0.3250(4) 0.84714(16) 0.0223(10) Uani 1.0 2 d . . .
O7 O 0.1467(4) 0.2031(3) 0.68343(16) 0.0187(10) Uani 1.0 2 d . . .
O8 O 0.4718(4) 0.1446(3) 0.66229(16) 0.0219(10) Uani 1.0 2 d . . .
N1 N 0.1611(5) 0.5578(4) 0.64867(19) 0.0171(11) Uani 1.0 2 d . . .
N2 N 0.3044(5) -0.0475(4) 0.85011(18) 0.0152(11) Uani 1.0 2 d . . .
C1 C 0.0893(6) 0.6646(5) 0.6826(3) 0.0193(14) Uani 1.0 2 d . . .
C2 C 0.1466(6) 0.6234(5) 0.7478(3) 0.0245(15) Uani 1.0 2 d . . .
C3 C -0.0896(6) 0.7018(6) 0.6911(3) 0.0296(16) Uani 1.0 2 d . . .
C4 C 0.1395(7) 0.7713(5) 0.6435(3) 0.0241(15) Uani 1.0 2 d . . .
C5 C 0.1243(7) 0.7970(5) 0.5731(3) 0.0260(15) Uani 1.0 2 d . . .
C6 C 0.2306(6) 0.6824(5) 0.5467(3) 0.0228(14) Uani 1.0 2 d . . .
C7 C 0.1889(6) 0.5678(5) 0.5779(3) 0.0192(14) Uani 1.0 2 d . . .
C8 C 0.3222(7) 0.4510(5) 0.5626(3) 0.0311(16) Uani 1.0 2 d . . .
C9 C 0.0386(7) 0.5774(6) 0.5554(3) 0.0330(18) Uani 1.0 2 d . . .
C10 C 0.2871(6) -0.0516(5) 0.9202(3) 0.0166(13) Uani 1.0 2 d . . .
C11 C 0.4328(7) -0.0403(6) 0.9364(3) 0.0307(17) Uani 1.0 2 d . . .
C12 C 0.1420(6) 0.0590(5) 0.9358(3) 0.0258(15) Uani 1.0 2 d . . .
C13 C 0.2666(7) -0.1728(5) 0.9567(3) 0.0257(15) Uani 1.0 2 d . . .
C14 C 0.3816(7) -0.2862(5) 0.9314(3) 0.0293(16) Uani 1.0 2 d . . .
C15 C 0.3551(6) -0.2700(5) 0.8628(3) 0.0214(14) Uani 1.0 2 d . . .
C16 C 0.3859(6) -0.1572(5) 0.8183(3) 0.0164(13) Uani 1.0 2 d . . .
C17 C 0.5604(6) -0.1792(6) 0.8042(3) 0.0328(17) Uani 1.0 2 d . . .
C18 C 0.3157(7) -0.1268(5) 0.7560(3) 0.0276(16) Uani 1.0 2 d . . .
C19 C 0.6519(6) 0.4727(5) 0.6787(3) 0.0249(15) Uani 1.0 2 d . . .
C20 C 0.6084(6) 0.3612(5) 0.7144(3) 0.0177(14) Uani 1.0 2 d . . .
C21 C 0.7166(6) 0.2614(5) 0.7491(3) 0.0213(14) Uani 1.0 2 d . . .
C22 C 0.6846(6) 0.1561(5) 0.7821(3) 0.0199(14) Uani 1.0 2 d . . .
C23 C 0.8111(6) 0.0491(5) 0.8197(3) 0.0274(16) Uani 1.0 2 d . . .
C24 C -0.2123(6) 0.4105(5) 0.8698(3) 0.0222(14) Uani 1.0 2 d . . .
C25 C -0.0341(6) 0.3787(5) 0.8564(3) 0.0191(13) Uani 1.0 2 d . . .
C26 C 0.0364(6) 0.4054(5) 0.8971(3) 0.0216(14) Uani 1.0 2 d . . .
C27 C 0.1988(6) 0.3745(5) 0.8897(3) 0.0216(14) Uani 1.0 2 d . . .
C28 C 0.2676(8) 0.3991(6) 0.9399(3) 0.0339(18) Uani 1.0 2 d . . .
C29 C 0.0319(6) 0.1528(5) 0.6150(3) 0.0221(14) Uani 1.0 2 d . . .
C30 C 0.1771(6) 0.1577(5) 0.6346(3) 0.0175(13) Uani 1.0 2 d . . .
C31 C 0.3186(6) 0.1103(5) 0.5992(3) 0.0209(14) Uani 1.0 2 d . . .
C32 C 0.4578(6) 0.1074(5) 0.6163(3) 0.0215(14) Uani 1.0 2 d . . .
C33 C 0.6075(7) 0.0488(6) 0.5752(3) 0.0330(18) Uani 1.0 2 d . . .
H1 H 0.2586 0.5974 0.7429 0.0297 Uiso 1.0 2 calc R . .
H2 H 0.1011 0.6913 0.7699 0.0297 Uiso 1.0 2 calc R . .
H3 H 0.1165 0.5553 0.7719 0.0297 Uiso 1.0 2 calc R . .
H4 H -0.1166 0.6325 0.7158 0.0338 Uiso 1.0 2 calc R . .
H5 H -0.1375 0.7703 0.7128 0.0340 Uiso 1.0 2 calc R . .
H6 H -0.1265 0.7259 0.6501 0.0339 Uiso 1.0 2 calc R . .
H7 H 0.0748 0.8463 0.6596 0.0296 Uiso 1.0 2 calc R . .
H8 H 0.2482 0.7511 0.6481 0.0296 Uiso 1.0 2 calc R . .
H9 H 0.0167 0.8161 0.5673 0.0309 Uiso 1.0 2 calc R . .
H10 H 0.1550 0.8670 0.5511 0.0309 Uiso 1.0 2 calc R . .
H11 H 0.2231 0.7004 0.5013 0.0283 Uiso 1.0 2 calc R . .
H12 H 0.3371 0.6648 0.5535 0.0284 Uiso 1.0 2 calc R . .
H13 H 0.2947 0.3797 0.5828 0.0379 Uiso 1.0 2 calc R . .
H14 H 0.3411 0.4563 0.5173 0.0380 Uiso 1.0 2 calc R . .
H15 H 0.4150 0.4431 0.5782 0.0379 Uiso 1.0 2 calc R . .
H16 H -0.0466 0.6498 0.5662 0.0442 Uiso 1.0 2 calc R . .
H17 H 0.0538 0.5839 0.5100 0.0443 Uiso 1.0 2 calc R . .
H18 H 0.0147 0.5046 0.5759 0.0443 Uiso 1.0 2 calc R . .
H19 H 0.4416 0.0369 0.9129 0.0413 Uiso 1.0 2 calc R . .
H20 H 0.4228 -0.0428 0.9813 0.0414 Uiso 1.0 2 calc R . .
H21 H 0.5247 -0.1080 0.9250 0.0414 Uiso 1.0 2 calc R . .
H22 H 0.0517 0.0535 0.9245 0.0299 Uiso 1.0 2 calc R . .
H23 H 0.1284 0.0583 0.9806 0.0299 Uiso 1.0 2 calc R . .
H24 H 0.1545 0.1348 0.9120 0.0298 Uiso 1.0 2 calc R . .
H25 H 0.2807 -0.1850 1.0010 0.0314 Uiso 1.0 2 calc R . .
H26 H 0.1618 -0.1667 0.9540 0.0315 Uiso 1.0 2 calc R . .
H27 H 0.4877 -0.2937 0.9331 0.0353 Uiso 1.0 2 calc R . .
H28 H 0.3644 -0.3600 0.9572 0.0353 Uiso 1.0 2 calc R . .
H29 H 0.4248 -0.3448 0.8474 0.0268 Uiso 1.0 2 calc R . .
H30 H 0.2473 -0.2600 0.8625 0.0268 Uiso 1.0 2 calc R . .
H31 H 0.6028 -0.1953 0.8434 0.0372 Uiso 1.0 2 calc R . .
H32 H 0.6135 -0.2493 0.7838 0.0373 Uiso 1.0 2 calc R . .
H33 H 0.5747 -0.1068 0.7765 0.0373 Uiso 1.0 2 calc R . .
H34 H 0.3314 -0.0543 0.7290 0.0329 Uiso 1.0 2 calc R . .
H35 H 0.3660 -0.1957 0.7347 0.0329 Uiso 1.0 2 calc R . .
H36 H 0.2056 -0.1112 0.7652 0.0330 Uiso 1.0 2 calc R . .
H37 H 0.8133 0.2646 0.7504 0.0260 Uiso 1.0 2 calc R . .
H38 H -0.0249 0.4446 0.9301 0.0251 Uiso 1.0 2 calc R . .
H39 H 0.3229 0.0798 0.5636 0.0249 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied to F13 and F19, 
but considerable thermal ellipsoid factors of F13 still remained.  
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
La1 O1 2.446(3) yes . .
La1 O2 2.419(4) yes . .
La1 O3 2.476(4) yes . .
La1 O4 2.502(4) yes . .
La1 O5 2.523(3) yes . .
La1 O6 2.510(5) yes . .
La1 O7 2.524(5) yes . .
La1 O8 2.505(4) yes . .
F1 C19 1.343(7) yes . .
F2 C19 1.343(7) yes . .
F3 C19 1.334(7) yes . .
F4 C23 1.338(8) yes . .
F5 C23 1.327(8) yes . .
F6 C23 1.327(7) yes . .
F7 C24 1.330(7) yes . .
F8 C24 1.333(6) yes . .
F9 C24 1.345(8) yes . .
F10 F19 1.15(3) yes . .
F10 C28 1.297(9) yes . .
F11 C28 1.333(8) yes . .
F12 F19 1.66(3) yes . .
F12 C28 1.292(9) yes . .
F13 C29 1.335(6) yes . .
F14 C29 1.348(7) yes . .
F15 C29 1.336(5) yes . .
F16 C33 1.327(8) yes . .
F17 C33 1.322(10) yes . .
F18 C33 1.340(7) yes . .
F19 C28 1.43(2) yes . .
O1 N1 1.292(6) yes . .
O2 N2 1.289(5) yes . .
O3 C20 1.267(7) yes . .
O4 C22 1.261(7) yes . .
O5 C25 1.254(7) yes . .
O6 C27 1.250(6) yes . .
O7 C30 1.253(7) yes . .
O8 C32 1.249(8) yes . .
N1 C1 1.497(7) yes . .
N1 C7 1.495(7) yes . .
N2 C10 1.496(7) yes . .
N2 C16 1.500(7) yes . .
C1 C2 1.517(8) yes . .
C1 C3 1.538(8) yes . .
C1 C4 1.526(8) yes . .
C4 C5 1.513(8) yes . .
C5 C6 1.516(8) yes . .
C6 C7 1.527(8) yes . .
C7 C8 1.519(7) yes . .
C7 C9 1.540(10) yes . .
C10 C11 1.544(10) yes . .
C10 C12 1.525(7) yes . .
C10 C13 1.528(8) yes . .
C13 C14 1.513(7) yes . .
C14 C15 1.521(9) yes . .
C15 C16 1.537(8) yes . .
C16 C17 1.528(8) yes . .
C16 C18 1.529(8) yes . .
C19 C20 1.523(9) yes . .
C20 C21 1.380(6) yes . .
C21 C22 1.393(8) yes . .
C22 C23 1.536(7) yes . .
C24 C25 1.541(8) yes . .
C25 C26 1.374(10) yes . .
C26 C27 1.402(8) yes . .
C27 C28 1.523(11) yes . .
C29 C30 1.536(9) yes . .
C30 C31 1.374(7) yes . .
C31 C32 1.416(9) yes . .
C32 C33 1.515(7) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.970 no . .
C4 H8 0.970 no . .
C5 H9 0.970 no . .
C5 H10 0.970 no . .
C6 H11 0.970 no . .
C6 H12 0.970 no . .
C8 H13 0.960 no . .
C8 H14 0.960 no . .
C8 H15 0.960 no . .
C9 H16 0.960 no . .
C9 H17 0.960 no . .
C9 H18 0.960 no . .
C11 H19 0.960 no . .
C11 H20 0.960 no . .
C11 H21 0.960 no . .
C12 H22 0.960 no . .
C12 H23 0.960 no . .
C12 H24 0.960 no . .
C13 H25 0.970 no . .
C13 H26 0.970 no . .
C14 H27 0.970 no . .
C14 H28 0.970 no . .
C15 H29 0.970 no . .
C15 H30 0.970 no . .
C17 H31 0.960 no . .
C17 H32 0.960 no . .
C17 H33 0.960 no . .
C18 H34 0.960 no . .
C18 H35 0.960 no . .
C18 H36 0.960 no . .
C21 H37 0.930 no . .
C26 H38 0.930 no . .
C31 H39 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 La1 O2 146.55(13) yes . . .
O1 La1 O3 70.78(12) yes . . .
O1 La1 O4 139.92(13) yes . . .
O1 La1 O5 75.14(10) yes . . .
O1 La1 O6 100.68(12) yes . . .
O1 La1 O7 74.81(13) yes . . .
O1 La1 O8 98.96(11) yes . . .
O2 La1 O3 142.67(11) yes . . .
O2 La1 O4 73.52(12) yes . . .
O2 La1 O5 79.84(11) yes . . .
O2 La1 O6 89.75(13) yes . . .
O2 La1 O7 79.39(12) yes . . .
O2 La1 O8 90.55(11) yes . . .
O3 La1 O4 69.15(11) yes . . .
O3 La1 O5 125.73(12) yes . . .
O3 La1 O6 78.65(13) yes . . .
O3 La1 O7 127.14(12) yes . . .
O3 La1 O8 79.20(13) yes . . .
O4 La1 O5 131.21(11) yes . . .
O4 La1 O6 72.07(12) yes . . .
O4 La1 O7 131.63(12) yes . . .
O4 La1 O8 73.04(12) yes . . .
O5 La1 O6 67.65(13) yes . . .
O5 La1 O7 80.23(12) yes . . .
O5 La1 O8 147.92(14) yes . . .
O6 La1 O7 147.47(11) yes . . .
O6 La1 O8 143.47(12) yes . . .
O7 La1 O8 67.89(12) yes . . .
F19 F10 C28 70.9(12) yes . . .
F19 F12 C28 56.0(9) yes . . .
F10 F19 F12 100.2(14) yes . . .
F10 F19 C28 59.3(10) yes . . .
F12 F19 C28 48.7(8) yes . . .
La1 O1 N1 146.0(4) yes . . .
La1 O2 N2 171.1(4) yes . . .
La1 O3 C20 136.7(3) yes . . .
La1 O4 C22 135.7(3) yes . . .
La1 O5 C25 136.7(4) yes . . .
La1 O6 C27 137.9(4) yes . . .
La1 O7 C30 136.3(4) yes . . .
La1 O8 C32 137.9(4) yes . . .
O1 N1 C1 115.4(4) yes . . .
O1 N1 C7 115.8(5) yes . . .
C1 N1 C7 125.7(4) yes . . .
O2 N2 C10 115.7(5) yes . . .
O2 N2 C16 115.7(4) yes . . .
C10 N2 C16 125.6(4) yes . . .
N1 C1 C2 108.9(4) yes . . .
N1 C1 C3 108.5(6) yes . . .
N1 C1 C4 108.7(4) yes . . .
C2 C1 C3 109.0(4) yes . . .
C2 C1 C4 109.8(6) yes . . .
C3 C1 C4 111.9(4) yes . . .
C1 C4 C5 113.5(6) yes . . .
C4 C5 C6 108.6(4) yes . . .
C5 C6 C7 113.3(5) yes . . .
N1 C7 C6 109.1(5) yes . . .
N1 C7 C8 108.7(4) yes . . .
N1 C7 C9 108.1(4) yes . . .
C6 C7 C8 110.4(5) yes . . .
C6 C7 C9 111.2(4) yes . . .
C8 C7 C9 109.3(6) yes . . .
N2 C10 C11 108.8(4) yes . . .
N2 C10 C12 108.0(4) yes . . .
N2 C10 C13 109.0(5) yes . . .
C11 C10 C12 109.3(5) yes . . .
C11 C10 C13 111.7(4) yes . . .
C12 C10 C13 109.9(4) yes . . .
C10 C13 C14 113.7(5) yes . . .
C13 C14 C15 108.1(4) yes . . .
C14 C15 C16 113.1(6) yes . . .
N2 C16 C15 108.3(4) yes . . .
N2 C16 C17 108.9(5) yes . . .
N2 C16 C18 107.8(4) yes . . .
C15 C16 C17 112.1(4) yes . . .
C15 C16 C18 109.6(6) yes . . .
C17 C16 C18 110.0(5) yes . . .
F1 C19 F2 106.5(4) yes . . .
F1 C19 F3 106.7(6) yes . . .
F1 C19 C20 111.2(4) yes . . .
F2 C19 F3 106.9(5) yes . . .
F2 C19 C20 110.8(6) yes . . .
F3 C19 C20 114.3(4) yes . . .
O3 C20 C19 112.8(4) yes . . .
O3 C20 C21 128.2(6) yes . . .
C19 C20 C21 118.9(5) yes . . .
C20 C21 C22 121.7(6) yes . . .
O4 C22 C21 128.4(5) yes . . .
O4 C22 C23 113.0(5) yes . . .
C21 C22 C23 118.5(6) yes . . .
F4 C23 F5 106.9(4) yes . . .
F4 C23 F6 107.2(5) yes . . .
F4 C23 C22 110.3(6) yes . . .
F5 C23 F6 107.0(6) yes . . .
F5 C23 C22 113.9(5) yes . . .
F6 C23 C22 111.2(4) yes . . .
F7 C24 F8 107.7(4) yes . . .
F7 C24 F9 106.7(4) yes . . .
F7 C24 C25 113.6(6) yes . . .
F8 C24 F9 106.9(6) yes . . .
F8 C24 C25 111.5(4) yes . . .
F9 C24 C25 110.2(4) yes . . .
O5 C25 C24 113.4(6) yes . . .
O5 C25 C26 128.8(5) yes . . .
C24 C25 C26 117.8(5) yes . . .
C25 C26 C27 121.3(5) yes . . .
O6 C27 C26 127.5(6) yes . . .
O6 C27 C28 115.0(5) yes . . .
C26 C27 C28 117.5(5) yes . . .
F10 C28 F11 99.7(6) yes . . .
F10 C28 F12 115.1(8) yes . . .
F10 C28 F19 49.8(11) yes . . .
F10 C28 C27 112.0(8) yes . . .
F11 C28 F12 102.9(7) yes . . .
F11 C28 F19 139.3(13) yes . . .
F11 C28 C27 112.0(5) yes . . .
F12 C28 F19 75.3(12) yes . . .
F12 C28 C27 113.8(6) yes . . .
F19 C28 C27 105.4(14) yes . . .
F13 C29 F14 106.9(5) yes . . .
F13 C29 F15 107.3(4) yes . . .
F13 C29 C30 111.6(4) yes . . .
F14 C29 F15 106.5(4) yes . . .
F14 C29 C30 112.7(4) yes . . .
F15 C29 C30 111.6(5) yes . . .
O7 C30 C29 112.6(4) yes . . .
O7 C30 C31 129.3(6) yes . . .
C29 C30 C31 118.0(6) yes . . .
C30 C31 C32 120.8(6) yes . . .
O8 C32 C31 127.5(5) yes . . .
O8 C32 C33 116.4(6) yes . . .
C31 C32 C33 116.1(6) yes . . .
F16 C33 F17 109.1(5) yes . . .
F16 C33 F18 103.2(6) yes . . .
F16 C33 C32 111.8(5) yes . . .
F17 C33 F18 106.3(5) yes . . .
F17 C33 C32 113.2(6) yes . . .
F18 C33 C32 112.6(5) yes . . .
C1 C2 H1 109.503 no . . .
C1 C2 H2 109.495 no . . .
C1 C2 H3 109.506 no . . .
H1 C2 H2 109.440 no . . .
H1 C2 H3 109.445 no . . .
H2 C2 H3 109.439 no . . .
C1 C3 H4 109.500 no . . .
C1 C3 H5 109.510 no . . .
C1 C3 H6 109.494 no . . .
H4 C3 H5 109.447 no . . .
H4 C3 H6 109.438 no . . .
H5 C3 H6 109.438 no . . .
C1 C4 H7 108.857 no . . .
C1 C4 H8 108.846 no . . .
C5 C4 H7 108.069 no . . .
C5 C4 H8 108.062 no . . .
H7 C4 H8 109.494 no . . .
C4 C5 H9 109.618 no . . .
C4 C5 H10 109.621 no . . .
C6 C5 H9 109.760 no . . .
C6 C5 H10 109.742 no . . .
H9 C5 H10 109.499 no . . .
C5 C6 H11 108.187 no . . .
C5 C6 H12 108.150 no . . .
C7 C6 H11 108.820 no . . .
C7 C6 H12 108.803 no . . .
H11 C6 H12 109.495 no . . .
C7 C8 H13 109.508 no . . .
C7 C8 H14 109.516 no . . .
C7 C8 H15 109.468 no . . .
H13 C8 H14 109.448 no . . .
H13 C8 H15 109.442 no . . .
H14 C8 H15 109.446 no . . .
C7 C9 H16 109.489 no . . .
C7 C9 H17 109.507 no . . .
C7 C9 H18 109.502 no . . .
H16 C9 H17 109.446 no . . .
H16 C9 H18 109.444 no . . .
H17 C9 H18 109.438 no . . .
C10 C11 H19 109.491 no . . .
C10 C11 H20 109.515 no . . .
C10 C11 H21 109.490 no . . .
H19 C11 H20 109.440 no . . .
H19 C11 H21 109.444 no . . .
H20 C11 H21 109.448 no . . .
C10 C12 H22 109.490 no . . .
C10 C12 H23 109.517 no . . .
C10 C12 H24 109.497 no . . .
H22 C12 H23 109.443 no . . .
H22 C12 H24 109.446 no . . .
H23 C12 H24 109.434 no . . .
C10 C13 H25 108.874 no . . .
C10 C13 H26 108.860 no . . .
C14 C13 H25 107.926 no . . .
C14 C13 H26 107.978 no . . .
H25 C13 H26 109.485 no . . .
C13 C14 H27 109.617 no . . .
C13 C14 H28 109.583 no . . .
C15 C14 H27 110.026 no . . .
C15 C14 H28 110.006 no . . .
H27 C14 H28 109.498 no . . .
C14 C15 H29 108.025 no . . .
C14 C15 H30 108.082 no . . .
C16 C15 H29 109.061 no . . .
C16 C15 H30 109.056 no . . .
H29 C15 H30 109.491 no . . .
C16 C17 H31 109.530 no . . .
C16 C17 H32 109.468 no . . .
C16 C17 H33 109.501 no . . .
H31 C17 H32 109.447 no . . .
H31 C17 H33 109.442 no . . .
H32 C17 H33 109.439 no . . .
C16 C18 H34 109.491 no . . .
C16 C18 H35 109.491 no . . .
C16 C18 H36 109.513 no . . .
H34 C18 H35 109.446 no . . .
H34 C18 H36 109.445 no . . .
H35 C18 H36 109.441 no . . .
C20 C21 H37 119.163 no . . .
C22 C21 H37 119.138 no . . .
C25 C26 H38 119.346 no . . .
C27 C26 H38 119.386 no . . .
C30 C31 H39 119.597 no . . .
C32 C31 H39 119.652 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 La1 O1 N1 177.5(4) no . . . .
O1 La1 O3 C20 178.9(4) no . . . .
O3 La1 O1 N1 -2.5(4) no . . . .
O1 La1 O4 C22 3.0(5) no . . . .
O4 La1 O1 N1 -3.4(6) no . . . .
O1 La1 O5 C25 -103.7(3) no . . . .
O5 La1 O1 N1 134.6(5) no . . . .
O1 La1 O6 C27 64.0(4) no . . . .
O6 La1 O1 N1 71.4(5) no . . . .
O1 La1 O7 C30 101.1(3) no . . . .
O7 La1 O1 N1 -141.7(5) no . . . .
O1 La1 O8 C32 -63.8(4) no . . . .
O8 La1 O1 N1 -77.6(5) no . . . .
O2 La1 O3 C20 -1.1(5) no . . . .
O2 La1 O4 C22 -177.6(4) no . . . .
O2 La1 O5 C25 98.7(3) no . . . .
O2 La1 O6 C27 -84.1(4) no . . . .
O2 La1 O7 C30 -100.4(3) no . . . .
O2 La1 O8 C32 84.1(4) no . . . .
O3 La1 O4 C22 2.0(3) no . . . .
O4 La1 O3 C20 -1.8(4) no . . . .
O3 La1 O5 C25 -51.4(4) no . . . .
O5 La1 O3 C20 124.7(3) no . . . .
O3 La1 O6 C27 131.7(4) no . . . .
O6 La1 O3 C20 73.2(4) no . . . .
O3 La1 O7 C30 50.5(4) no . . . .
O7 La1 O3 C20 -128.9(4) no . . . .
O3 La1 O8 C32 -132.1(4) no . . . .
O8 La1 O3 C20 -77.6(4) no . . . .
O4 La1 O5 C25 41.3(4) no . . . .
O5 La1 O4 C22 -117.8(3) no . . . .
O4 La1 O6 C27 -156.8(4) no . . . .
O6 La1 O4 C22 -82.3(4) no . . . .
O4 La1 O7 C30 -43.9(4) no . . . .
O7 La1 O4 C22 123.8(4) no . . . .
O4 La1 O8 C32 156.6(4) no . . . .
O8 La1 O4 C22 86.7(4) no . . . .
O5 La1 O6 C27 -5.0(3) no . . . .
O6 La1 O5 C25 4.7(3) no . . . .
O5 La1 O7 C30 178.3(3) no . . . .
O7 La1 O5 C25 179.5(3) no . . . .
O5 La1 O8 C32 12.5(5) no . . . .
O8 La1 O5 C25 173.2(3) no . . . .
O6 La1 O7 C30 -172.8(3) no . . . .
O7 La1 O6 C27 -14.5(5) no . . . .
O6 La1 O8 C32 174.4(3) no . . . .
O8 La1 O6 C27 -174.7(3) no . . . .
O7 La1 O8 C32 5.7(3) no . . . .
O8 La1 O7 C30 -5.4(3) no . . . .
F19 F10 C28 F11 -149.5(18) no . . . .
F19 F10 C28 F12 -40.2(19) no . . . .
F19 F10 C28 F19 -0(13636193) no . . . .
F19 F10 C28 C27 91.8(18) no . . . .
C28 F10 F19 F12 27.5(11) no . . . .
F19 F12 C28 F10 30.7(13) no . . . .
F19 F12 C28 F11 138.1(14) no . . . .
F19 F12 C28 C27 -100.6(13) no . . . .
C28 F12 F19 F10 -31.9(13) no . . . .
F10 F19 C28 F10 0(14051520) no . . . .
F10 F19 C28 F11 50(3) no . . . .
F10 F19 C28 F12 142.8(16) no . . . .
F10 F19 C28 C27 -106.1(13) no . . . .
F12 F19 C28 F10 -142.8(15) no . . . .
F12 F19 C28 F11 -92.8(16) no . . . .
F12 F19 C28 C27 111.1(7) no . . . .
La1 O1 N1 C1 -96.6(5) no . . . .
La1 O1 N1 C7 102.2(6) no . . . .
La1 O3 C20 C19 -178.4(3) no . . . .
La1 O3 C20 C21 0.3(9) no . . . .
La1 O4 C22 C21 -0.8(9) no . . . .
La1 O4 C22 C23 177.2(3) no . . . .
La1 O5 C25 C24 177.7(2) no . . . .
La1 O5 C25 C26 -2.8(8) no . . . .
La1 O6 C27 C26 3.2(8) no . . . .
La1 O6 C27 C28 -179.1(3) no . . . .
La1 O7 C30 C29 -177.9(2) no . . . .
La1 O7 C30 C31 4.2(8) no . . . .
La1 O8 C32 C31 -4.8(8) no . . . .
La1 O8 C32 C33 177.2(3) no . . . .
O1 N1 C1 C2 46.6(6) no . . . .
O1 N1 C1 C3 -71.9(5) no . . . .
O1 N1 C1 C4 166.2(4) no . . . .
O1 N1 C7 C6 -166.5(4) no . . . .
O1 N1 C7 C8 -46.1(6) no . . . .
O1 N1 C7 C9 72.4(5) no . . . .
C1 N1 C7 C6 34.6(7) no . . . .
C1 N1 C7 C8 155.0(5) no . . . .
C1 N1 C7 C9 -86.5(6) no . . . .
C7 N1 C1 C2 -154.4(5) no . . . .
C7 N1 C1 C3 87.1(6) no . . . .
C7 N1 C1 C4 -34.8(7) no . . . .
O2 N2 C10 C11 -72.8(4) no . . . .
O2 N2 C10 C12 45.8(6) no . . . .
O2 N2 C10 C13 165.1(4) no . . . .
O2 N2 C16 C15 -164.4(4) no . . . .
O2 N2 C16 C17 73.5(5) no . . . .
O2 N2 C16 C18 -45.9(6) no . . . .
C10 N2 C16 C15 35.9(7) no . . . .
C10 N2 C16 C17 -86.2(6) no . . . .
C10 N2 C16 C18 154.4(5) no . . . .
C16 N2 C10 C11 87.0(6) no . . . .
C16 N2 C10 C12 -154.4(5) no . . . .
C16 N2 C10 C13 -35.1(6) no . . . .
N1 C1 C4 C5 46.4(5) no . . . .
C2 C1 C4 C5 165.4(4) no . . . .
C3 C1 C4 C5 -73.4(6) no . . . .
C1 C4 C5 C6 -61.7(6) no . . . .
C4 C5 C6 C7 61.2(7) no . . . .
C5 C6 C7 N1 -45.6(6) no . . . .
C5 C6 C7 C8 -165.0(5) no . . . .
C5 C6 C7 C9 73.5(6) no . . . .
N2 C10 C13 C14 46.0(6) no . . . .
C11 C10 C13 C14 -74.3(6) no . . . .
C12 C10 C13 C14 164.2(5) no . . . .
C10 C13 C14 C15 -61.6(7) no . . . .
C13 C14 C15 C16 62.4(6) no . . . .
C14 C15 C16 N2 -47.4(5) no . . . .
C14 C15 C16 C17 72.7(5) no . . . .
C14 C15 C16 C18 -164.8(4) no . . . .
F1 C19 C20 O3 60.3(7) no . . . .
F1 C19 C20 C21 -118.5(5) no . . . .
F2 C19 C20 O3 -58.0(6) no . . . .
F2 C19 C20 C21 123.2(5) no . . . .
F3 C19 C20 O3 -178.8(5) no . . . .
F3 C19 C20 C21 2.3(7) no . . . .
O3 C20 C21 C22 2.2(9) no . . . .
C19 C20 C21 C22 -179.2(5) no . . . .
C20 C21 C22 O4 -1.9(9) no . . . .
C20 C21 C22 C23 -179.8(5) no . . . .
O4 C22 C23 F4 58.2(6) no . . . .
O4 C22 C23 F5 178.4(5) no . . . .
O4 C22 C23 F6 -60.6(7) no . . . .
C21 C22 C23 F4 -123.6(6) no . . . .
C21 C22 C23 F5 -3.4(8) no . . . .
C21 C22 C23 F6 117.6(6) no . . . .
F7 C24 C25 O5 -177.5(4) no . . . .
F7 C24 C25 C26 2.9(6) no . . . .
F8 C24 C25 O5 -55.6(6) no . . . .
F8 C24 C25 C26 124.8(5) no . . . .
F9 C24 C25 O5 62.9(5) no . . . .
F9 C24 C25 C26 -116.7(5) no . . . .
O5 C25 C26 C27 -2.2(8) no . . . .
C24 C25 C26 C27 177.3(4) no . . . .
C25 C26 C27 O6 2.0(8) no . . . .
C25 C26 C27 C28 -175.6(4) no . . . .
O6 C27 C28 F10 -106.8(6) no . . . .
O6 C27 C28 F11 142.1(5) no . . . .
O6 C27 C28 F12 26.0(7) no . . . .
O6 C27 C28 F19 -54.4(6) no . . . .
C26 C27 C28 F10 71.2(6) no . . . .
C26 C27 C28 F11 -39.9(7) no . . . .
C26 C27 C28 F12 -156.1(5) no . . . .
C26 C27 C28 F19 123.5(5) no . . . .
F13 C29 C30 O7 -62.7(5) no . . . .
F13 C29 C30 C31 115.5(5) no . . . .
F14 C29 C30 O7 177.0(4) no . . . .
F14 C29 C30 C31 -4.9(6) no . . . .
F15 C29 C30 O7 57.3(5) no . . . .
F15 C29 C30 C31 -124.6(4) no . . . .
O7 C30 C31 C32 0.4(8) no . . . .
C29 C30 C31 C32 -177.4(4) no . . . .
C30 C31 C32 O8 -0.2(8) no . . . .
C30 C31 C32 C33 177.8(4) no . . . .
O8 C32 C33 F16 108.7(6) no . . . .
O8 C32 C33 F17 -15.0(7) no . . . .
O8 C32 C33 F18 -135.7(6) no . . . .
C31 C32 C33 F16 -69.5(6) no . . . .
C31 C32 C33 F17 166.8(4) no . . . .
C31 C32 C33 F18 46.1(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O3 2.781(6) no . .
F1 C21 3.411(6) no . .
F2 O3 2.755(5) no . .
F2 C21 3.437(6) no . .
F3 O3 3.500(6) no . .
F3 C21 2.740(7) no . .
F4 O4 2.759(4) no . .
F4 C17 3.507(9) no . .
F4 C21 3.447(6) no . .
F5 O4 3.496(5) no . .
F5 C21 2.739(5) no . .
F6 O4 2.787(5) no . .
F6 C11 3.423(8) no . .
F6 C21 3.409(6) no . .
F7 O5 3.496(5) no . .
F7 C26 2.716(6) no . .
F8 O5 2.763(4) no . .
F8 C26 3.446(7) no . .
F9 O5 2.802(5) no . .
F9 C26 3.384(8) no . .
F10 O6 3.155(8) no . .
F10 C26 3.014(11) no . .
F11 O6 3.395(7) no . .
F11 C26 2.800(10) no . .
F12 O6 2.625(8) no . .
F12 C26 3.587(8) no . .
F13 O7 2.805(6) no . .
F13 C31 3.384(7) no . .
F14 O7 3.492(6) no . .
F14 C31 2.702(8) no . .
F15 O7 2.762(5) no . .
F15 C31 3.445(6) no . .
F16 O8 3.198(6) no . .
F16 C31 2.992(6) no . .
F17 O8 2.611(5) no . .
F18 O8 3.384(6) no . .
F18 C31 2.828(6) no . .
F19 O6 2.69(3) no . .
F19 C26 3.44(3) no . .
O1 C2 2.753(8) no . .
O1 C3 2.978(6) no . .
O1 C8 2.751(7) no . .
O1 C9 2.981(7) no . .
O2 C11 3.000(7) no . .
O2 C12 2.737(6) no . .
O2 C17 3.002(6) no . .
O2 C18 2.739(8) no . .
O3 N1 3.148(5) no . .
O3 C2 3.441(6) no . .
O3 C8 3.497(8) no . .
O3 C22 2.903(6) no . .
O4 C20 2.908(7) no . .
O5 C27 2.896(8) no . .
O6 C2 3.557(6) no . .
O6 C22 3.584(6) no . .
O6 C25 2.881(7) no . .
O7 C32 2.903(6) no . .
O8 C30 2.885(7) no . .
N1 C5 2.833(7) no . .
N2 C14 2.842(6) no . .
C1 C6 2.983(7) no . .
C1 C9 3.391(10) no . .
C3 C5 3.184(8) no . .
C3 C7 3.404(7) no . .
C3 C9 3.446(9) no . .
C4 C7 2.976(9) no . .
C5 C9 3.173(11) no . .
C10 C15 2.980(9) no . .
C10 C17 3.399(7) no . .
C11 C14 3.199(10) no . .
C11 C16 3.414(10) no . .
C11 C17 3.470(10) no . .
C13 C16 2.985(7) no . .
C14 C17 3.181(8) no . .
F1 F8 2.996(5) no . 1_655
F2 F15 2.988(4) no . 1_655
F3 F8 2.975(5) no . 1_655
F3 F15 2.966(5) no . 1_655
F3 O1 3.325(6) no . 1_655
F3 O5 3.479(5) no . 1_655
F3 O7 3.482(4) no . 1_655
F3 C3 3.515(9) no . 1_655
F3 C9 3.572(7) no . 1_655
F4 F13 3.296(5) no . 1_655
F5 F9 3.280(5) no . 1_655
F5 F13 3.280(5) no . 1_655
F5 O2 3.187(6) no . 1_655
F5 O5 3.497(6) no . 1_655
F5 O7 3.486(5) no . 1_655
F5 N2 3.283(5) no . 1_655
F5 C12 3.514(8) no . 1_655
F5 C18 3.519(6) no . 1_655
F6 F9 3.294(6) no . 1_655
F7 F10 3.589(11) no . 2_567
F7 F11 3.158(8) no . 2_567
F7 F12 3.320(7) no . 1_455
F7 C14 3.392(6) no . 1_465
F8 F1 2.996(5) no . 1_455
F8 F3 2.975(5) no . 1_455
F8 F12 3.555(6) no . 1_455
F8 C19 3.288(8) no . 1_455
F8 C20 3.501(8) no . 1_455
F8 C21 3.392(8) no . 1_455
F9 F5 3.280(5) no . 1_455
F9 F6 3.294(6) no . 1_455
F9 F12 3.069(5) no . 1_455
F9 C13 3.447(6) no . 2_557
F9 C21 3.231(7) no . 1_455
F9 C22 3.493(8) no . 1_455
F9 C23 3.512(8) no . 1_455
F10 F7 3.589(11) no . 2_567
F11 F7 3.158(8) no . 2_567
F11 F11 3.502(7) no . 2_567
F11 C14 3.571(10) no . 1_565
F11 C26 3.554(7) no . 2_567
F12 F7 3.320(7) no . 1_655
F12 F8 3.555(6) no . 1_655
F12 F9 3.069(5) no . 1_655
F12 C15 3.555(8) no . 1_565
F12 C24 3.565(7) no . 1_655
F13 F4 3.296(5) no . 1_455
F13 F5 3.280(5) no . 1_455
F13 F17 3.125(7) no . 1_455
F13 C4 3.471(7) no . 1_545
F13 C21 3.223(6) no . 1_455
F13 C22 3.398(6) no . 1_455
F13 C23 3.490(7) no . 1_455
F14 F17 3.280(6) no . 1_455
F14 F18 3.513(5) no . 2_656
F14 C5 3.497(7) no . 1_545
F14 C5 3.426(7) no . 2_566
F15 F2 2.988(4) no . 1_455
F15 F3 2.966(5) no . 1_455
F15 C9 3.540(6) no . 2_566
F15 C19 3.243(6) no . 1_455
F15 C20 3.384(6) no . 1_455
F15 C21 3.330(6) no . 1_455
F16 F18 3.458(8) no . 2_656
F16 C3 3.564(7) no . 1_645
F17 F13 3.125(7) no . 1_655
F17 F14 3.280(6) no . 1_655
F17 C29 3.593(9) no . 1_655
F18 F14 3.513(5) no . 2_656
F18 F16 3.458(8) no . 2_656
F18 F18 3.439(8) no . 2_656
F18 C5 3.453(8) no . 2_666
F18 C6 3.582(8) no . 2_666
F18 C31 3.600(8) no . 2_656
F19 C11 3.22(3) no . 2_657
F19 C14 3.52(4) no . 2_657
O1 F3 3.325(6) no . 1_455
O2 F5 3.187(6) no . 1_455
O5 F3 3.479(5) no . 1_455
O5 F5 3.497(6) no . 1_455
O7 F3 3.482(4) no . 1_455
O7 F5 3.486(5) no . 1_455
N2 F5 3.283(5) no . 1_455
C3 F3 3.515(9) no . 1_455
C3 F16 3.564(7) no . 1_465
C4 F13 3.471(7) no . 1_565
C5 F14 3.497(7) no . 1_565
C5 F14 3.426(7) no . 2_566
C5 F18 3.453(8) no . 2_666
C6 F18 3.582(8) no . 2_666
C9 F3 3.572(7) no . 1_455
C9 F15 3.540(6) no . 2_566
C11 F19 3.22(3) no . 2_657
C12 F5 3.514(8) no . 1_455
C13 F9 3.447(6) no . 2_557
C14 F7 3.392(6) no . 1_645
C14 F11 3.571(10) no . 1_545
C14 F19 3.52(4) no . 2_657
C15 F12 3.555(8) no . 1_545
C18 F5 3.519(6) no . 1_455
C19 F8 3.288(8) no . 1_655
C19 F15 3.243(6) no . 1_655
C20 F8 3.501(8) no . 1_655
C20 F15 3.384(6) no . 1_655
C21 F8 3.392(8) no . 1_655
C21 F9 3.231(7) no . 1_655
C21 F13 3.223(6) no . 1_655
C21 F15 3.330(6) no . 1_655
C22 F9 3.493(8) no . 1_655
C22 F13 3.398(6) no . 1_655
C23 F9 3.512(8) no . 1_655
C23 F13 3.490(7) no . 1_655
C24 F12 3.565(7) no . 1_455
C26 F11 3.554(7) no . 2_567
C29 F17 3.593(9) no . 1_455
C31 F18 3.600(8) no . 2_656
La1 H3 3.4406 no . .
La1 H13 3.5403 no . .
F1 H1 2.6878 no . .
F1 H8 3.0522 no . .
F1 H37 3.5631 no . .
F2 H12 3.0832 no . .
F2 H15 2.7365 no . .
F3 H37 2.3810 no . .
F4 H31 3.1870 no . .
F4 H33 3.0031 no . .
F5 H37 2.3798 no . .
F6 H19 2.9159 no . .
F6 H21 3.1381 no . .
F6 H37 3.5572 no . .
F7 H38 2.3449 no . .
F8 H4 3.0742 no . .
F9 H22 3.2518 no . .
F9 H24 3.5730 no . .
F9 H38 3.5383 no . .
F10 H38 2.9550 no . .
F11 H38 2.5228 no . .
F13 H34 3.5740 no . .
F13 H36 3.2650 no . .
F13 H39 3.5326 no . .
F14 H39 2.3298 no . .
F15 H18 3.2060 no . .
F16 H39 2.9029 no . .
F18 H39 2.5827 no . .
F19 H19 3.2168 no . .
O1 H1 2.9583 no . .
O1 H3 2.4685 no . .
O1 H4 2.7144 no . .
O1 H6 3.2934 no . .
O1 H13 2.4673 no . .
O1 H15 2.9523 no . .
O1 H16 3.2954 no . .
O1 H18 2.7171 no . .
O2 H19 2.7437 no . .
O2 H21 3.3175 no . .
O2 H22 2.9345 no . .
O2 H24 2.4496 no . .
O2 H31 3.3208 no . .
O2 H33 2.7454 no . .
O2 H34 2.4516 no . .
O2 H36 2.9367 no . .
O3 H1 2.7922 no . .
O3 H3 3.3963 no . .
O3 H13 3.4621 no . .
O3 H15 2.8484 no . .
O3 H37 3.1805 no . .
O4 H19 2.8751 no . .
O4 H33 2.9242 no . .
O4 H37 3.1868 no . .
O5 H3 3.0056 no . .
O5 H4 3.5271 no . .
O5 H22 3.5611 no . .
O5 H24 2.8500 no . .
O5 H38 3.1685 no . .
O6 H1 3.3884 no . .
O6 H3 2.8662 no . .
O6 H19 3.2060 no . .
O6 H24 2.9893 no . .
O6 H38 3.1781 no . .
O7 H13 3.1453 no . .
O7 H34 2.8877 no . .
O7 H36 3.5910 no . .
O7 H39 3.1728 no . .
O8 H13 2.9322 no . .
O8 H15 3.4481 no . .
O8 H33 3.3114 no . .
O8 H34 3.0720 no . .
O8 H39 3.1922 no . .
N1 H1 2.6334 no . .
N1 H2 3.2831 no . .
N1 H3 2.6336 no . .
N1 H4 2.6440 no . .
N1 H5 3.2933 no . .
N1 H6 2.6442 no . .
N1 H7 3.2813 no . .
N1 H8 2.7416 no . .
N1 H9 3.0548 no . .
N1 H11 3.2827 no . .
N1 H12 2.7522 no . .
N1 H13 2.6306 no . .
N1 H14 3.2808 no . .
N1 H15 2.6303 no . .
N1 H16 2.6364 no . .
N1 H17 3.2876 no . .
N1 H18 2.6365 no . .
N2 H19 2.6552 no . .
N2 H20 3.3006 no . .
N2 H21 2.6553 no . .
N2 H22 2.6229 no . .
N2 H23 3.2776 no . .
N2 H24 2.6230 no . .
N2 H25 3.2846 no . .
N2 H26 2.7502 no . .
N2 H27 3.0623 no . .
N2 H29 3.2906 no . .
N2 H30 2.7399 no . .
N2 H31 2.6461 no . .
N2 H32 3.2941 no . .
N2 H33 2.6459 no . .
N2 H34 2.6258 no . .
N2 H35 3.2820 no . .
N2 H36 2.6261 no . .
C1 H9 2.7257 no . .
C1 H10 3.3668 no . .
C1 H12 3.2655 no . .
C1 H16 3.1425 no . .
C2 H4 2.6555 no . .
C2 H5 2.6785 no . .
C2 H6 3.3173 no . .
C2 H7 2.7758 no . .
C2 H8 2.5621 no . .
C3 H1 3.3214 no . .
C3 H2 2.6755 no . .
C3 H3 2.6479 no . .
C3 H7 2.6302 no . .
C3 H8 3.3543 no . .
C3 H9 2.8688 no . .
C3 H16 2.8702 no . .
C4 H1 2.6609 no . .
C4 H2 2.6765 no . .
C4 H3 3.3197 no . .
C4 H4 3.3592 no . .
C4 H5 2.7284 no . .
C4 H6 2.7272 no . .
C4 H11 3.2924 no . .
C4 H12 2.6184 no . .
C4 H16 3.5425 no . .
C5 H5 3.5342 no . .
C5 H6 2.8830 no . .
C5 H16 2.8642 no . .
C5 H17 3.5246 no . .
C6 H6 3.5636 no . .
C6 H7 3.2920 no . .
C6 H8 2.6130 no . .
C6 H13 3.3290 no . .
C6 H14 2.6857 no . .
C6 H15 2.6792 no . .
C6 H16 2.7138 no . .
C6 H17 2.7183 no . .
C6 H18 3.3528 no . .
C7 H6 3.1600 no . .
C7 H8 3.2504 no . .
C7 H9 2.7316 no . .
C7 H10 3.3693 no . .
C8 H11 2.7906 no . .
C8 H12 2.5732 no . .
C8 H16 3.3241 no . .
C8 H17 2.6892 no . .
C8 H18 2.6623 no . .
C9 H6 2.8713 no . .
C9 H9 2.8600 no . .
C9 H11 2.6169 no . .
C9 H12 3.3476 no . .
C9 H13 2.6545 no . .
C9 H14 2.6877 no . .
C9 H15 3.3277 no . .
C10 H27 2.7321 no . .
C10 H28 3.3709 no . .
C10 H30 3.2462 no . .
C10 H31 3.1535 no . .
C11 H22 3.3365 no . .
C11 H23 2.6925 no . .
C11 H24 2.6666 no . .
C11 H25 2.6266 no . .
C11 H26 3.3574 no . .
C11 H27 2.8867 no . .
C11 H31 2.8968 no . .
C12 H19 2.6673 no . .
C12 H20 2.7006 no . .
C12 H21 3.3328 no . .
C12 H25 2.7951 no . .
C12 H26 2.5631 no . .
C13 H19 3.3630 no . .
C13 H20 2.7280 no . .
C13 H21 2.7335 no . .
C13 H22 2.6700 no . .
C13 H23 2.6886 no . .
C13 H24 3.3286 no . .
C13 H29 3.2893 no . .
C13 H30 2.6049 no . .
C13 H31 3.5504 no . .
C14 H20 3.5447 no . .
C14 H21 2.9032 no . .
C14 H31 2.8735 no . .
C14 H32 3.5301 no . .
C15 H21 3.5894 no . .
C15 H25 3.2904 no . .
C15 H26 2.6077 no . .
C15 H31 2.7278 no . .
C15 H32 2.7293 no . .
C15 H33 3.3635 no . .
C15 H34 3.3355 no . .
C15 H35 2.6996 no . .
C15 H36 2.6663 no . .
C16 H21 3.1719 no . .
C16 H26 3.2665 no . .
C16 H27 2.7329 no . .
C16 H28 3.3817 no . .
C17 H21 2.8970 no . .
C17 H27 2.8658 no . .
C17 H29 2.6430 no . .
C17 H30 3.3573 no . .
C17 H34 2.6746 no . .
C17 H35 2.6946 no . .
C17 H36 3.3326 no . .
C18 H29 2.7983 no . .
C18 H30 2.5756 no . .
C18 H31 3.3327 no . .
C18 H32 2.6991 no . .
C18 H33 2.6698 no . .
C19 H1 3.5182 no . .
C19 H15 3.5966 no . .
C19 H37 2.6225 no . .
C20 H1 3.4389 no . .
C20 H15 3.5212 no . .
C23 H37 2.6350 no . .
C24 H38 2.6089 no . .
C25 H3 3.0242 no . .
C25 H24 2.8356 no . .
C26 H3 2.9882 no . .
C26 H24 2.9265 no . .
C27 H3 2.9105 no . .
C27 H24 2.9651 no . .
C28 H38 2.6187 no . .
C29 H39 2.6125 no . .
C30 H13 3.1350 no . .
C30 H34 2.8898 no . .
C31 H13 3.0731 no . .
C31 H34 2.9962 no . .
C32 H13 2.9567 no . .
C32 H34 3.0598 no . .
C33 H39 2.6014 no . .
H1 H4 3.5298 no . .
H1 H5 3.5601 no . .
H1 H7 3.0856 no . .
H1 H8 2.3743 no . .
H2 H4 2.9401 no . .
H2 H5 2.5108 no . .
H2 H6 3.5530 no . .
H2 H7 2.6188 no . .
H2 H8 2.7906 no . .
H3 H4 2.4566 no . .
H3 H5 2.9334 no . .
H3 H6 3.5212 no . .
H3 H8 3.4604 no . .
H3 H38 3.5479 no . .
H4 H7 3.5223 no . .
H4 H16 3.1673 no . .
H4 H18 3.5507 no . .
H5 H7 2.4677 no . .
H5 H8 3.5422 no . .
H5 H9 3.2148 no . .
H6 H7 2.8606 no . .
H6 H9 2.3188 no . .
H6 H16 2.1239 no . .
H6 H18 3.1565 no . .
H7 H9 2.3425 no . .
H7 H10 2.3150 no . .
H7 H12 3.4892 no . .
H8 H9 2.8190 no . .
H8 H10 2.3324 no . .
H8 H11 3.4870 no . .
H8 H12 2.3995 no . .
H9 H11 2.3460 no . .
H9 H12 2.8232 no . .
H9 H16 2.3017 no . .
H9 H17 3.2082 no . .
H10 H11 2.3245 no . .
H10 H12 2.3350 no . .
H11 H14 2.6339 no . .
H11 H15 3.1095 no . .
H11 H16 2.8430 no . .
H11 H17 2.4523 no . .
H11 H18 3.5114 no . .
H12 H13 3.4727 no . .
H12 H14 2.7940 no . .
H12 H15 2.3954 no . .
H12 H17 3.5329 no . .
H13 H16 3.5267 no . .
H13 H17 2.9419 no . .
H13 H18 2.4629 no . .
H14 H16 3.5647 no . .
H14 H17 2.5274 no . .
H14 H18 2.9509 no . .
H15 H17 3.5705 no . .
H15 H18 3.5347 no . .
H19 H22 3.5421 no . .
H19 H23 2.9484 no . .
H19 H24 2.4723 no . .
H19 H25 3.5189 no . .
H19 H31 3.1992 no . .
H19 H33 3.5834 no . .
H20 H22 3.5794 no . .
H20 H23 2.5359 no . .
H20 H24 2.9595 no . .
H20 H25 2.4605 no . .
H20 H26 3.5386 no . .
H20 H27 3.2312 no . .
H21 H23 3.5717 no . .
H21 H24 3.5363 no . .
H21 H25 2.8579 no . .
H21 H27 2.3419 no . .
H21 H31 2.1531 no . .
H21 H33 3.1795 no . .
H22 H25 3.1064 no . .
H22 H26 2.3769 no . .
H23 H25 2.6438 no . .
H23 H26 2.7883 no . .
H24 H26 3.4623 no . .
H24 H38 3.5026 no . .
H25 H27 2.3405 no . .
H25 H28 2.3133 no . .
H25 H30 3.4788 no . .
H26 H27 2.8186 no . .
H26 H28 2.3300 no . .
H26 H29 3.4765 no . .
H26 H30 2.3824 no . .
H27 H29 2.3597 no . .
H27 H30 2.8287 no . .
H27 H31 2.3093 no . .
H27 H32 3.2124 no . .
H28 H29 2.3253 no . .
H28 H30 2.3473 no . .
H29 H31 2.8721 no . .
H29 H32 2.4790 no . .
H29 H33 3.5354 no . .
H29 H35 2.6514 no . .
H29 H36 3.0947 no . .
H30 H32 3.5464 no . .
H30 H34 3.4709 no . .
H30 H35 2.8133 no . .
H30 H36 2.3782 no . .
H31 H34 3.5443 no . .
H31 H35 3.5734 no . .
H32 H34 2.9661 no . .
H32 H35 2.5363 no . .
H32 H36 3.5744 no . .
H33 H34 2.4836 no . .
H33 H35 2.9519 no . .
H33 H36 3.5431 no . .
H34 H39 3.5553 no . .
F1 H4 3.4917 no . 1_655
F1 H29 3.4343 no . 1_565
F1 H32 3.3607 no . 1_565
F1 H35 2.8017 no . 1_565
F2 H14 2.8042 no . 2_666
F2 H17 3.5763 no . 2_666
F2 H18 3.5045 no . 1_655
F3 H4 2.7908 no . 1_655
F3 H6 3.4037 no . 1_655
F3 H16 3.4500 no . 1_655
F3 H18 2.8570 no . 1_655
F4 H2 3.1465 no . 1_645
F4 H5 3.1058 no . 1_645
F4 H7 3.5443 no . 1_645
F4 H36 3.1379 no . 1_655
F5 H22 2.7558 no . 1_655
F5 H36 2.7615 no . 1_655
F6 H20 3.1459 no . 2_657
F6 H22 3.1829 no . 1_655
F6 H23 3.1586 no . 2_657
F6 H25 3.4133 no . 2_657
F7 H25 3.3761 no . 2_557
F7 H27 2.8779 no . 1_465
F7 H28 3.2273 no . 1_465
F7 H28 2.7772 no . 2_557
F7 H29 3.1958 no . 1_465
F8 H29 2.7465 no . 1_465
F8 H32 2.8863 no . 1_465
F8 H37 3.0871 no . 1_455
F9 H25 2.5976 no . 2_557
F9 H28 3.5814 no . 2_557
F9 H37 2.9766 no . 1_455
F10 H20 3.4675 no . 2_657
F10 H21 2.9465 no . 2_657
F10 H27 2.9505 no . 2_657
F10 H38 3.3790 no . 2_567
F11 H28 2.8002 no . 1_565
F11 H30 3.2329 no . 1_565
F11 H38 2.6494 no . 2_567
F12 H25 3.5396 no . 2_657
F12 H27 3.3578 no . 2_657
F12 H28 2.9191 no . 1_565
F12 H28 3.5976 no . 2_657
F12 H29 2.9967 no . 1_565
F12 H30 3.5613 no . 1_565
F13 H7 2.5650 no . 1_545
F13 H37 3.0786 no . 1_455
F14 H7 3.2978 no . 1_545
F14 H9 2.8663 no . 2_566
F14 H10 2.7336 no . 1_545
F14 H10 3.3880 no . 2_566
F14 H11 3.0384 no . 2_566
F14 H16 3.4170 no . 2_566
F14 H17 3.4041 no . 2_566
F15 H11 2.7689 no . 2_566
F15 H17 2.7104 no . 2_566
F15 H37 3.1307 no . 1_455
F16 H5 3.4908 no . 1_645
F16 H6 2.7946 no . 1_645
F16 H9 3.1662 no . 1_645
F16 H16 3.4684 no . 1_645
F16 H39 3.1843 no . 2_656
F17 H9 3.2268 no . 1_645
F17 H10 2.9527 no . 2_666
F17 H11 3.0311 no . 2_666
F18 H10 2.6579 no . 2_666
F18 H11 3.5096 no . 2_666
F18 H12 3.1896 no . 2_666
F18 H39 2.7205 no . 2_656
F19 H20 2.8156 no . 2_657
F19 H21 2.7867 no . 2_657
F19 H25 3.0924 no . 2_657
F19 H27 2.8291 no . 2_657
O5 H37 3.0110 no . 1_455
O7 H37 3.0501 no . 1_455
C2 H35 3.4648 no . 1_565
C2 H36 3.5616 no . 1_565
C3 H32 3.0331 no . 1_465
C3 H33 3.5642 no . 1_465
C4 H35 3.3864 no . 1_565
C4 H36 3.5746 no . 1_565
C9 H17 3.1333 no . 2_566
C9 H18 3.4503 no . 2_566
C11 H20 3.0149 no . 2_657
C12 H22 3.4582 no . 2_557
C12 H23 3.3683 no . 2_557
C12 H26 3.3844 no . 2_557
C13 H23 3.5104 no . 2_557
C17 H4 3.5225 no . 1_645
C17 H5 3.0520 no . 1_645
C18 H2 3.4344 no . 1_545
C18 H7 3.5426 no . 1_545
C18 H8 3.3566 no . 1_545
C23 H22 3.5538 no . 1_655
C23 H36 3.5365 no . 1_655
C24 H25 3.5116 no . 2_557
C24 H29 3.5198 no . 1_465
C24 H37 3.4222 no . 1_455
C28 H28 3.4781 no . 1_565
C29 H7 3.4202 no . 1_545
C29 H11 3.4754 no . 2_566
C29 H17 3.5250 no . 2_566
C29 H37 3.4828 no . 1_455
C33 H10 3.3768 no . 2_666
C33 H39 3.5793 no . 2_656
H1 H29 3.3582 no . 1_565
H1 H30 3.4405 no . 1_565
H1 H35 2.9785 no . 1_565
H1 H36 3.4744 no . 1_565
H2 F4 3.1465 no . 1_465
H2 C18 3.4344 no . 1_565
H2 H29 3.5993 no . 1_565
H2 H30 2.9519 no . 1_565
H2 H35 3.1541 no . 1_565
H2 H36 2.8724 no . 1_565
H4 F1 3.4917 no . 1_455
H4 F3 2.7908 no . 1_455
H4 C17 3.5225 no . 1_465
H4 H32 2.7041 no . 1_465
H5 F4 3.1058 no . 1_465
H5 F16 3.4908 no . 1_465
H5 C17 3.0520 no . 1_465
H5 H31 3.3455 no . 1_465
H5 H32 2.5834 no . 1_465
H5 H33 2.7822 no . 1_465
H6 F3 3.4037 no . 1_455
H6 F16 2.7946 no . 1_465
H6 H32 3.3949 no . 1_465
H7 F4 3.5443 no . 1_465
H7 F13 2.5650 no . 1_565
H7 F14 3.2978 no . 1_565
H7 C18 3.5426 no . 1_565
H7 C29 3.4202 no . 1_565
H7 H35 3.2745 no . 1_565
H7 H36 3.0615 no . 1_565
H8 C18 3.3566 no . 1_565
H8 H35 2.6951 no . 1_565
H8 H36 3.2705 no . 1_565
H9 F14 2.8663 no . 2_566
H9 F16 3.1662 no . 1_465
H9 F17 3.2268 no . 1_465
H10 F14 2.7336 no . 1_565
H10 F14 3.3880 no . 2_566
H10 F17 2.9527 no . 2_666
H10 F18 2.6579 no . 2_666
H10 C33 3.3768 no . 2_666
H10 H39 3.5781 no . 1_565
H11 F14 3.0384 no . 2_566
H11 F15 2.7689 no . 2_566
H11 F17 3.0311 no . 2_666
H11 F18 3.5096 no . 2_666
H11 C29 3.4754 no . 2_566
H11 H15 3.4588 no . 2_666
H12 F18 3.1896 no . 2_666
H12 H14 3.0593 no . 2_666
H12 H15 3.4841 no . 2_666
H14 F2 2.8042 no . 2_666
H14 H12 3.0593 no . 2_666
H14 H14 3.4213 no . 2_666
H14 H15 3.1558 no . 2_666
H15 H11 3.4588 no . 2_666
H15 H12 3.4841 no . 2_666
H15 H14 3.1558 no . 2_666
H16 F3 3.4500 no . 1_455
H16 F14 3.4170 no . 2_566
H16 F16 3.4684 no . 1_465
H17 F2 3.5763 no . 2_666
H17 F14 3.4041 no . 2_566
H17 F15 2.7104 no . 2_566
H17 C9 3.1333 no . 2_566
H17 C29 3.5250 no . 2_566
H17 H17 2.7405 no . 2_566
H17 H18 2.6723 no . 2_566
H18 F2 3.5045 no . 1_455
H18 F3 2.8570 no . 1_455
H18 C9 3.4503 no . 2_566
H18 H17 2.6723 no . 2_566
H18 H18 3.4182 no . 2_566
H19 H20 2.8889 no . 2_657
H20 F6 3.1459 no . 2_657
H20 F10 3.4675 no . 2_657
H20 F19 2.8156 no . 2_657
H20 C11 3.0149 no . 2_657
H20 H19 2.8889 no . 2_657
H20 H20 2.4367 no . 2_657
H20 H21 3.2813 no . 2_657
H21 F10 2.9465 no . 2_657
H21 F19 2.7867 no . 2_657
H21 H20 3.2813 no . 2_657
H22 F5 2.7558 no . 1_455
H22 F6 3.1829 no . 1_455
H22 C12 3.4582 no . 2_557
H22 C23 3.5538 no . 1_455
H22 H22 3.3061 no . 2_557
H22 H23 2.8037 no . 2_557
H22 H25 3.1900 no . 2_557
H22 H26 3.2286 no . 2_557
H23 F6 3.1586 no . 2_657
H23 C12 3.3683 no . 2_557
H23 C13 3.5104 no . 2_557
H23 H22 2.8037 no . 2_557
H23 H23 3.1151 no . 2_557
H23 H25 3.4961 no . 2_557
H23 H26 2.7722 no . 2_557
H25 F6 3.4133 no . 2_657
H25 F7 3.3761 no . 2_557
H25 F9 2.5976 no . 2_557
H25 F12 3.5396 no . 2_657
H25 F19 3.0924 no . 2_657
H25 C24 3.5116 no . 2_557
H25 H22 3.1900 no . 2_557
H25 H23 3.4961 no . 2_557
H26 C12 3.3844 no . 2_557
H26 H22 3.2286 no . 2_557
H26 H23 2.7722 no . 2_557
H27 F7 2.8779 no . 1_645
H27 F10 2.9505 no . 2_657
H27 F12 3.3578 no . 2_657
H27 F19 2.8291 no . 2_657
H28 F7 3.2273 no . 1_645
H28 F7 2.7772 no . 2_557
H28 F9 3.5814 no . 2_557
H28 F11 2.8002 no . 1_545
H28 F12 2.9191 no . 1_545
H28 F12 3.5976 no . 2_657
H28 C28 3.4781 no . 1_545
H29 F1 3.4343 no . 1_545
H29 F7 3.1958 no . 1_645
H29 F8 2.7465 no . 1_645
H29 F12 2.9967 no . 1_545
H29 C24 3.5198 no . 1_645
H29 H1 3.3582 no . 1_545
H29 H2 3.5993 no . 1_545
H30 F11 3.2329 no . 1_545
H30 F12 3.5613 no . 1_545
H30 H1 3.4405 no . 1_545
H30 H2 2.9519 no . 1_545
H31 H5 3.3455 no . 1_645
H32 F1 3.3607 no . 1_545
H32 F8 2.8863 no . 1_645
H32 C3 3.0331 no . 1_645
H32 H4 2.7041 no . 1_645
H32 H5 2.5834 no . 1_645
H32 H6 3.3949 no . 1_645
H33 C3 3.5642 no . 1_645
H33 H5 2.7822 no . 1_645
H35 F1 2.8017 no . 1_545
H35 C2 3.4648 no . 1_545
H35 C4 3.3864 no . 1_545
H35 H1 2.9785 no . 1_545
H35 H2 3.1541 no . 1_545
H35 H7 3.2745 no . 1_545
H35 H8 2.6951 no . 1_545
H36 F4 3.1379 no . 1_455
H36 F5 2.7615 no . 1_455
H36 C2 3.5616 no . 1_545
H36 C4 3.5746 no . 1_545
H36 C23 3.5365 no . 1_455
H36 H1 3.4744 no . 1_545
H36 H2 2.8724 no . 1_545
H36 H7 3.0615 no . 1_545
H36 H8 3.2705 no . 1_545
H37 F8 3.0871 no . 1_655
H37 F9 2.9766 no . 1_655
H37 F13 3.0786 no . 1_655
H37 F15 3.1307 no . 1_655
H37 O5 3.0110 no . 1_655
H37 O7 3.0501 no . 1_655
H37 C24 3.4222 no . 1_655
H37 C29 3.4828 no . 1_655
H38 F10 3.3790 no . 2_567
H38 F11 2.6494 no . 2_567
H39 F16 3.1843 no . 2_656
H39 F18 2.7205 no . 2_656
H39 C33 3.5793 no . 2_656
H39 H10 3.5781 no . 1_545

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 978184'
